SID26659327

ID: ALA3213890

Cas Number: 294852-42-9

PubChem CID: 5915176

Max Phase: Preclinical

Molecular Formula: C9H9N5O

Molecular Weight: 203.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nonc1N/N=C\c1ccccc1

Standard InChI:  InChI=1S/C9H9N5O/c10-8-9(14-15-13-8)12-11-6-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,14)/b11-6-

Standard InChI Key:  RMZKSJUOWYXPGU-WDZFZDKYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1332   -7.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -6.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -7.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -5.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  7  2  0
  3  8  2  0
  4  5  1  0
  4  7  1  0
  5 10  2  0
  6  8  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213890

   3-N-[(Z)-benzylideneamino]-1,2,5-oxadiazole-3,4-diamine

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: 203.21

Molecular Weight (Monoisotopic): 203.0807

AlogP: 1.10

#Rotatable Bonds: 3

Polar Surface Area: 89.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: 5.03

CX LogP: 1.75

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays