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ENAMINE-ZINC01393913

 MMsINC code: MMs01239826
Type: Neutral
Formula: C7H6N2O3
SMILES:   O\N=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6N2O3/c10-8-5-6-2-1-3-7(4-6)9(11)12/h1-5,10H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -1.99644  SlogP: 1.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43243e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 2.56072
  Sterimol/B4: 6.03445  Sterimol/L: 12.2412 
 
 Surface and Volume Properties
  Accessible surface: 340.243  Positive charged surface: 155.627  Negative charged surface: 184.617  Volume: 141
  Hydrophobic surface: 161.602  Hydrophilic surface: 178.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.