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KEYORGANICS-ZINC01397536

 MMsINC code: MMs02104133
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1ncccc1-c1nc2cc(C)c(cc2n1CCC)C
InChI:   InChI=1/C17H18ClN3/c1-4-8-21-15-10-12(3)11(2)9-14(15)20-17(21)13-6-5-7-19-16(13)18/h5-7,9-10H,4,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -5.64848  SlogP: 5.04494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683131  Sterimol/B1: 2.1112  Sterimol/B2: 3.63585  Sterimol/B3: 4.0401
  Sterimol/B4: 8.15099  Sterimol/L: 14.7136 
 
 Surface and Volume Properties
  Accessible surface: 537.034  Positive charged surface: 318.31  Negative charged surface: 218.724  Volume: 294
  Hydrophobic surface: 477.744  Hydrophilic surface: 59.29
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02104132
KEYORGANICS-ZINC01397536