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CHEMBRIDGE-ZINC04936032

 MMsINC code: MMs00811883
Type: Tautomer
Formula: C17H19ClN4
SMILES:   Clc1ccc(cc1)CN1CCN(\N=C\c2ncccc2)CC1
InChI:   InChI=1/C17H19ClN4/c18-16-6-4-15(5-7-16)14-21-9-11-22(12-10-21)20-13-17-3-1-2-8-19-17/h1-8,13H,9-12,14H2/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.82 g/mol  logS: -2.70233  SlogP: 3.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408646  Sterimol/B1: 3.25534  Sterimol/B2: 3.36654  Sterimol/B3: 3.40541
  Sterimol/B4: 6.40541  Sterimol/L: 18.491 
 
 Surface and Volume Properties
  Accessible surface: 582.695  Positive charged surface: 377.711  Negative charged surface: 204.984  Volume: 307
  Hydrophobic surface: 533.134  Hydrophilic surface: 49.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00811882
CHEMBRIDGE-ZINC04936032