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ASINEX-ZINC04020504

 MMsINC code: MMs00297023
Type: Neutral
Formula: C11H6N2O3
SMILES:   O=C1Nc2c3c1cccc3c([N+](=O)[O-])cc2
InChI:   InChI=1/C11H6N2O3/c14-11-7-3-1-2-6-9(13(15)16)5-4-8(12-11)10(6)7/h1-5H,(H,12,14)

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Potential Energy
Epot(MMFF94)=79.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.18 g/mol  logS: -4.37748  SlogP: 2.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.27e-07  Sterimol/B1: 2.09709  Sterimol/B2: 2.09884  Sterimol/B3: 2.56443
  Sterimol/B4: 7.37332  Sterimol/L: 11.7042 
 
 Surface and Volume Properties
  Accessible surface: 365.731  Positive charged surface: 160.074  Negative charged surface: 194.837  Volume: 177.875
  Hydrophobic surface: 209.51  Hydrophilic surface: 156.221
 
 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.