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OTAVA-ZINC04137197

 MMsINC code: MMs02582885
Type: Neutral
Formula: C10H6N2O3
SMILES:   O=Cc1nc2c(cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C10H6N2O3/c13-6-7-4-5-8-9(11-7)2-1-3-10(8)12(14)15/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.169 g/mol  logS: -2.92268  SlogP: 1.9555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00657225  Sterimol/B1: 2.42153  Sterimol/B2: 2.47176  Sterimol/B3: 2.69734
  Sterimol/B4: 6.44406  Sterimol/L: 11.1156 
 
 Surface and Volume Properties
  Accessible surface: 363.85  Positive charged surface: 160.045  Negative charged surface: 198.397  Volume: 172.25
  Hydrophobic surface: 199.798  Hydrophilic surface: 164.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.