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CHEMBRIDGE-ZINC00619995

 MMsINC code: MMs00635965
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1ccccc1CNc1nc2c(n1CCC)cccc2
InChI:   InChI=1/C17H18ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h3-10H,2,11-12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -5.12796  SlogP: 5.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803298  Sterimol/B1: 2.06833  Sterimol/B2: 3.36749  Sterimol/B3: 4.9638
  Sterimol/B4: 9.11193  Sterimol/L: 15.8339 
 
 Surface and Volume Properties
  Accessible surface: 554.443  Positive charged surface: 316.022  Negative charged surface: 238.421  Volume: 295.125
  Hydrophobic surface: 496.584  Hydrophilic surface: 57.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00635964
CHEMBRIDGE-ZINC00619995