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CHEMBLOCK-ZINC00064435

 MMsINC code: MMs00493107
Type: Neutral
Formula: C11H8N2O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\c1ccccc1
InChI:   InChI=1/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.196 g/mol  logS: -4.16268  SlogP: 2.9384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247025  Sterimol/B1: 2.69294  Sterimol/B2: 2.70049  Sterimol/B3: 3.94442
  Sterimol/B4: 4.18552  Sterimol/L: 14.909 
 
 Surface and Volume Properties
  Accessible surface: 431.276  Positive charged surface: 196.273  Negative charged surface: 235.003  Volume: 192.5
  Hydrophobic surface: 298.569  Hydrophilic surface: 132.707
 
 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


MMs00493108
CHEMBLOCK-ZINC00064435