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OTAVA-ZINC01526690

 MMsINC code: MMs02560974
Type: Neutral
Formula: C10H6N2O3
SMILES:   O=Cc1nc2c(cc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C10H6N2O3/c13-6-8-5-4-7-2-1-3-9(12(14)15)10(7)11-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0842 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: 1.25826e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.36817
  Sterimol/B4: 5.97356  Sterimol/L: 10.8822 
 
 Surface and Volume Properties
  Accessible surface: 367.296  Positive charged surface: 170.962  Negative charged surface: 190.798  Volume: 172.75
  Hydrophobic surface: 210.596  Hydrophilic surface: 156.7
 
 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.