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CHEMBRIDGE-ZINC00615637

 MMsINC code: MMs00634465
Type: Tautomer
Formula: C15H13ClN2
SMILES:   Clc1ccc(cc1)-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C15H13ClN2/c1-2-18-14-6-4-3-5-13(14)17-15(18)11-7-9-12(16)10-8-11/h3-10H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.736 g/mol  logS: -5.44575  SlogP: 4.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306472  Sterimol/B1: 2.20317  Sterimol/B2: 2.4854  Sterimol/B3: 3.46474
  Sterimol/B4: 7.2129  Sterimol/L: 14.9595 
 
 Surface and Volume Properties
  Accessible surface: 475.589  Positive charged surface: 236.987  Negative charged surface: 238.602  Volume: 244.25
  Hydrophobic surface: 434.997  Hydrophilic surface: 40.592
 
 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:


MMs00634464
CHEMBRIDGE-ZINC00615637