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CHEMBRIDGE-ZINC03898876

 MMsINC code: MMs00756988
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=[N+]([O-])c1ccccc1N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C15H13N3O2/c19-18(20)15-11-5-4-10-14(15)17-16-12-6-9-13-7-2-1-3-8-13/h1-12,17H/b9-6+,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -4.30296  SlogP: 3.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163676  Sterimol/B1: 2.36452  Sterimol/B2: 2.55061  Sterimol/B3: 3.85083
  Sterimol/B4: 5.44959  Sterimol/L: 16.8483 
 
 Surface and Volume Properties
  Accessible surface: 525.848  Positive charged surface: 252.578  Negative charged surface: 273.27  Volume: 256.25
  Hydrophobic surface: 414.994  Hydrophilic surface: 110.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.