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CHEMBRIDGE-ZINC00077197

 MMsINC code: MMs00586427
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -2.4972  SlogP: 1.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.79188e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10257  Sterimol/B3: 2.53355
  Sterimol/B4: 4.91305  Sterimol/L: 12.6332 
 
 Surface and Volume Properties
  Accessible surface: 361.504  Positive charged surface: 173.564  Negative charged surface: 187.94  Volume: 168.75
  Hydrophobic surface: 240.825  Hydrophilic surface: 120.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.