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NCID-ZINC01686106

 MMsINC code: MMs02319128
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H7NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-7H/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.68704  SlogP: 1.8069  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.15129e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 2.55698
  Sterimol/B4: 6.09621  Sterimol/L: 12.9594 
 
 Surface and Volume Properties
  Accessible surface: 361.795  Positive charged surface: 150.354  Negative charged surface: 211.44  Volume: 159.375
  Hydrophobic surface: 209.416  Hydrophilic surface: 152.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.