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ENAMINE-ZINC03349684

 MMsINC code: MMs01388801
Type: Tautomer
Formula: C14H18ClN3
SMILES:   Clc1ccccc1Cn1nc(C)c(CNC)c1C
InChI:   InChI=1/C14H18ClN3/c1-10-13(8-16-3)11(2)18(17-10)9-12-6-4-5-7-14(12)15/h4-7,16H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -2.5844  SlogP: 3.45384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954199  Sterimol/B1: 2.30313  Sterimol/B2: 3.1702  Sterimol/B3: 4.17801
  Sterimol/B4: 6.78459  Sterimol/L: 14.4475 
 
 Surface and Volume Properties
  Accessible surface: 496.33  Positive charged surface: 324.391  Negative charged surface: 171.939  Volume: 265.125
  Hydrophobic surface: 451.261  Hydrophilic surface: 45.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01388800
ENAMINE-ZINC03349684