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CHEMBRIDGE-ZINC00615634

 MMsINC code: MMs00634461
Type: Tautomer
Formula: C17H15ClN2
SMILES:   Clc1ccc(cc1)-c1nc2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C17H15ClN2/c1-12(2)11-20-16-6-4-3-5-15(16)19-17(20)13-7-9-14(18)10-8-13/h3-10H,1,11H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.774 g/mol  logS: -5.63172  SlogP: 5.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112384  Sterimol/B1: 2.17395  Sterimol/B2: 2.33902  Sterimol/B3: 4.32107
  Sterimol/B4: 7.91071  Sterimol/L: 14.9724 
 
 Surface and Volume Properties
  Accessible surface: 499.354  Positive charged surface: 247.279  Negative charged surface: 252.075  Volume: 277.25
  Hydrophobic surface: 438.57  Hydrophilic surface: 60.784
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00634460
CHEMBRIDGE-ZINC00615634