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PUBCHEM-ZINC05517083

 MMsINC code: MMs03295182
Type: Neutral
Formula: C12H8N4O2
SMILES:   O=[N+]([O-])c1c2nn(nc2ccc1)-c1ccccc1
InChI:   InChI=1/C12H8N4O2/c17-16(18)11-8-4-7-10-12(11)14-15(13-10)9-5-2-1-3-6-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -3.66476  SlogP: 2.3287  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39661e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 4.68883
  Sterimol/B4: 4.69875  Sterimol/L: 13.6108 
 
 Surface and Volume Properties
  Accessible surface: 433.549  Positive charged surface: 186.13  Negative charged surface: 247.419  Volume: 211
  Hydrophobic surface: 315.463  Hydrophilic surface: 118.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.