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CHEMBRIDGE-ZINC02901287

 MMsINC code: MMs00739080
Type: Tautomer
Formula: C15H19ClN2
SMILES:   Clc1cc2nc(N(CCCC)C)cc(c2cc1)C
InChI:   InChI=1/C15H19ClN2/c1-4-5-8-18(3)15-9-11(2)13-7-6-12(16)10-14(13)17-15/h6-7,9-10H,4-5,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.784 g/mol  logS: -4.4645  SlogP: 4.43292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573702  Sterimol/B1: 2.10591  Sterimol/B2: 3.73314  Sterimol/B3: 4.14616
  Sterimol/B4: 5.95252  Sterimol/L: 15.6218 
 
 Surface and Volume Properties
  Accessible surface: 514.625  Positive charged surface: 325.194  Negative charged surface: 184.24  Volume: 267
  Hydrophobic surface: 465.358  Hydrophilic surface: 49.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00739079
CHEMBRIDGE-ZINC02901287