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MAYBRIDGE-ZINC00086604

 MMsINC code: MMs02129664
Type: Neutral
Formula: C7H6N2O3
SMILES:   O\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O3/c10-8-5-6-3-1-2-4-7(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)=65.9797 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: 0.000878741  Sterimol/B1: 2.11375  Sterimol/B2: 2.12328  Sterimol/B3: 2.52806
  Sterimol/B4: 6.77966  Sterimol/L: 10.8254 
 
 Surface and Volume Properties
  Accessible surface: 333.954  Positive charged surface: 155.234  Negative charged surface: 178.72  Volume: 140.625
  Hydrophobic surface: 168.669  Hydrophilic surface: 165.285
 
 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.