SID47194795

ID: ALA3207459

PubChem CID: 9563765

Max Phase: Preclinical

Molecular Formula: C10H11N5O2

Molecular Weight: 233.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1

Standard InChI:  InChI=1S/C10H11N5O2/c16-15(17)9-4-2-1-3-8(9)7-13-14-10-11-5-6-12-10/h1-4,7H,5-6H2,(H2,11,12,14)/b13-7+

Standard InChI Key:  KVTJKIWNHJRDBI-NTUHNPAUSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -7.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -5.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -6.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  2  3  2  0
  3  8  1  0
  4  5  1  0
  4 12  1  0
  5 10  2  0
  6 12  2  0
  6 16  1  0
  7 12  1  0
  7 17  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
  9 13  2  0
 11 14  1  0
 13 15  1  0
 14 15  2  0
 16 17  1  0
M  CHG  2   1  -1   3   1
M  END

Alternative Forms

1. Parent:

   

   ALA3207459

   2-nitrobenzaldehyde 4,5-dihydro-1H-imidazol-2-ylhydrazone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 233.23

Molecular Weight (Monoisotopic): 233.0913

AlogP: 0.48

#Rotatable Bonds: 3

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 1.24

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays