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CHEMBRIDGE-ZINC02485505

 MMsINC code: MMs00710460
Type: Neutral
Formula: C9H6N2O3
SMILES:   O=C1c2c(cccc2)C(N)=C1[N+](=O)[O-]
InChI:   InChI=1/C9H6N2O3/c10-7-5-3-1-2-4-6(5)9(12)8(7)11(13)14/h1-4H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.158 g/mol  logS: -2.90118  SlogP: 0.7869  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.37201e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 3.18403
  Sterimol/B4: 5.33726  Sterimol/L: 11.2013 
 
 Surface and Volume Properties
  Accessible surface: 349.476  Positive charged surface: 160.565  Negative charged surface: 188.911  Volume: 160
  Hydrophobic surface: 174.838  Hydrophilic surface: 174.638
 
 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.