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OTAVA-ZINC04112151

 MMsINC code: MMs02582665
Type: Neutral
Formula: C13H8N2O4
SMILES:   O=C1N(c2c3c1cccc3c([N+](=O)[O-])cc2)C(=O)C
InChI:   InChI=1/C13H8N2O4/c1-7(16)14-11-6-5-10(15(18)19)8-3-2-4-9(12(8)11)13(14)17/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=89.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.217 g/mol  logS: -4.66616  SlogP: 2.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761859  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 4.46732
  Sterimol/B4: 5.33141  Sterimol/L: 12.893 
 
 Surface and Volume Properties
  Accessible surface: 408.269  Positive charged surface: 182.521  Negative charged surface: 215.913  Volume: 213.25
  Hydrophobic surface: 266.771  Hydrophilic surface: 141.498
 
 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.