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KEYORGANICS-ZINC01386033

 MMsINC code: MMs02096359
Type: Tautomer
Formula: C13H10ClN3
SMILES:   Clc1ncccc1-c1nc2c(n1C)cccc2
InChI:   InChI=1/C13H10ClN3/c1-17-11-7-3-2-6-10(11)16-13(17)9-5-4-8-15-12(9)14/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -4.17166  SlogP: 3.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435688  Sterimol/B1: 2.05571  Sterimol/B2: 3.11302  Sterimol/B3: 3.27523
  Sterimol/B4: 6.78322  Sterimol/L: 13.6631 
 
 Surface and Volume Properties
  Accessible surface: 438.46  Positive charged surface: 248.186  Negative charged surface: 190.274  Volume: 225
  Hydrophobic surface: 399.261  Hydrophilic surface: 39.199
 
 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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Parent related molecule:


MMs02096358
KEYORGANICS-ZINC01386033