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CHEMBRIDGE-ZINC00175260

 MMsINC code: MMs00593065
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=[N+]([O-])c1ccccc1C1NN=C(C1)c1ccccc1
InChI:   InChI=1/C15H13N3O2/c19-18(20)15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11/h1-9,14,17H,10H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -4.07074  SlogP: 3.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110899  Sterimol/B1: 2.75354  Sterimol/B2: 4.4282  Sterimol/B3: 4.43058
  Sterimol/B4: 4.5868  Sterimol/L: 14.2474 
 
 Surface and Volume Properties
  Accessible surface: 476.79  Positive charged surface: 242.938  Negative charged surface: 233.852  Volume: 249.625
  Hydrophobic surface: 363.271  Hydrophilic surface: 113.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.