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NCID-ZINC01622239

 MMsINC code: MMs02270065
Type: Neutral
Formula: C12H9ClN4
SMILES:   Clc1ncnc2n(cnc12)Cc1ccccc1
InChI:   InChI=1/C12H9ClN4/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.685 g/mol  logS: -4.1794  SlogP: 2.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134852  Sterimol/B1: 3.1422  Sterimol/B2: 3.58644  Sterimol/B3: 4.64741
  Sterimol/B4: 5.38681  Sterimol/L: 12.866 
 
 Surface and Volume Properties
  Accessible surface: 437.535  Positive charged surface: 244.317  Negative charged surface: 193.219  Volume: 217
  Hydrophobic surface: 342.841  Hydrophilic surface: 94.694
 
 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.