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NCID-ZINC01564844

 MMsINC code: MMs02226461
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C([O-])CNc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O4/c11-8(12)5-9-6-2-1-3-7(4-6)10(13)14/h1-4,9H,5H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=60.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -2.22786  SlogP: -0.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106456  Sterimol/B1: 2.37885  Sterimol/B2: 2.38243  Sterimol/B3: 2.55407
  Sterimol/B4: 6.25452  Sterimol/L: 13.1188 
 
 Surface and Volume Properties
  Accessible surface: 367.294  Positive charged surface: 154.564  Negative charged surface: 212.73  Volume: 164.125
  Hydrophobic surface: 182.633  Hydrophilic surface: 184.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02226460
NCID-ZINC01564844