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NCID-ZINC04366453

 MMsINC code: MMs02384258
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C([O-])CNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=74.2885 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: 0.0244743  Sterimol/B1: 2.53455  Sterimol/B2: 2.57414  Sterimol/B3: 2.62966
  Sterimol/B4: 6.59883  Sterimol/L: 11.925 
 
 Surface and Volume Properties
  Accessible surface: 366.423  Positive charged surface: 155.579  Negative charged surface: 210.843  Volume: 163
  Hydrophobic surface: 194.751  Hydrophilic surface: 171.672
 
 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:


MMs02384257
NCID-ZINC04366453