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KEYORGANICS-ZINC01388601

 MMsINC code: MMs02098055
Type: Tautomer
Formula: C15H14ClN3
SMILES:   Clc1ncccc1-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C15H14ClN3/c1-2-10-19-13-8-4-3-7-12(13)18-15(19)11-6-5-9-17-14(11)16/h3-9H,2,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.751 g/mol  logS: -4.70064  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103079  Sterimol/B1: 2.06605  Sterimol/B2: 3.77664  Sterimol/B3: 3.94421
  Sterimol/B4: 8.11304  Sterimol/L: 13.6961 
 
 Surface and Volume Properties
  Accessible surface: 485.156  Positive charged surface: 276.108  Negative charged surface: 209.049  Volume: 258.875
  Hydrophobic surface: 425.867  Hydrophilic surface: 59.289
 
 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:


MMs02098054
KEYORGANICS-ZINC01388601