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CHEMBRIDGE-ZINC04936032

 MMsINC code: MMs00811882
Type: Neutral
Formula: C17H20ClN4+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\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/p+1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.828 g/mol  logS: -2.67794  SlogP: 1.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839087  Sterimol/B1: 3.14816  Sterimol/B2: 3.932  Sterimol/B3: 4.18543
  Sterimol/B4: 5.83427  Sterimol/L: 17.9765 
 
 Surface and Volume Properties
  Accessible surface: 593.826  Positive charged surface: 394.488  Negative charged surface: 199.339  Volume: 314.125
  Hydrophobic surface: 539.456  Hydrophilic surface: 54.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00811883
CHEMBRIDGE-ZINC04936032