N-(imidazolidin-2-ylidene)nitramide

ID: ALA2229407

PubChem CID: 135413413

Max Phase: Preclinical

Molecular Formula: C3H6N4O2

Molecular Weight: 130.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])N=C1NCCN1

Standard InChI:  InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

Standard InChI Key:  DJZWNSRUEJSEEB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.9468   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -1.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -3.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -3.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -4.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229407

   ---

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: 130.11

Molecular Weight (Monoisotopic): 130.0491

AlogP: -1.27

#Rotatable Bonds: 1

Polar Surface Area: 79.56

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.06

CX LogD: -1.06

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.34

Np Likeness Score: -0.32

References

1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S..  (2009)  Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor.,  57  (6): [PMID:19253973] [10.1021/jf803985r]

Source

Source(1):

• Scientific Literature