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CHEMBRIDGE-ZINC05006534

 MMsINC code: MMs00825245
Type: Tautomer
Formula: C16H20ClN3
SMILES:   Clc1cc2nc(N3CCCN(CC3)C)cc(c2cc1)C
InChI:   InChI=1/C16H20ClN3/c1-12-10-16(20-7-3-6-19(2)8-9-20)18-15-11-13(17)4-5-14(12)15/h4-5,10-11H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.81 g/mol  logS: -3.6688  SlogP: 3.33852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497546  Sterimol/B1: 2.10947  Sterimol/B2: 2.93594  Sterimol/B3: 3.70821
  Sterimol/B4: 8.29616  Sterimol/L: 15.1571 
 
 Surface and Volume Properties
  Accessible surface: 523.997  Positive charged surface: 354.269  Negative charged surface: 164.418  Volume: 284.625
  Hydrophobic surface: 495.753  Hydrophilic surface: 28.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00825244
CHEMBRIDGE-ZINC05006534