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CHEMBLOCK-ZINC01422551

 MMsINC code: MMs00519157
Type: Neutral
Formula: C14H12N4O
SMILES:   o1ncc2CCc3n(nc(c3-c12)C)-c1ncccc1
InChI:   InChI=1/C14H12N4O/c1-9-13-11(6-5-10-8-16-19-14(10)13)18(17-9)12-4-2-3-7-15-12/h2-4,7-8H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -2.31865  SlogP: 2.32926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281267  Sterimol/B1: 2.3483  Sterimol/B2: 2.53253  Sterimol/B3: 3.19148
  Sterimol/B4: 7.87199  Sterimol/L: 13.9083 
 
 Surface and Volume Properties
  Accessible surface: 463.442  Positive charged surface: 315.862  Negative charged surface: 147.58  Volume: 234.5
  Hydrophobic surface: 405.573  Hydrophilic surface: 57.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.