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CHEMBLOCK-ZINC00040506

 MMsINC code: MMs00488057
Type: Neutral
Formula: C12H7N3O2
SMILES:   O=C1N(C(=O)c2nccnc12)c1ccccc1
InChI:   InChI=1/C12H7N3O2/c16-11-9-10(14-7-6-13-9)12(17)15(11)8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.207 g/mol  logS: -1.54815  SlogP: 1.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.18965e-07  Sterimol/B1: 2.09723  Sterimol/B2: 2.09946  Sterimol/B3: 3.99709
  Sterimol/B4: 3.99712  Sterimol/L: 13.629 
 
 Surface and Volume Properties
  Accessible surface: 400.378  Positive charged surface: 231.7  Negative charged surface: 168.678  Volume: 197.125
  Hydrophobic surface: 274.779  Hydrophilic surface: 125.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.