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KEYORGANICS-ZINC01397293

 MMsINC code: MMs02103981
Type: Neutral
Formula: C15H17ClN3+
SMILES:   Clc1ccc(cc1)/C(=[NH+]\C(C)C)/Nc1cccnc1
InChI:   InChI=1/C15H16ClN3/c1-11(2)18-15(12-5-7-13(16)8-6-12)19-14-4-3-9-17-10-14/h3-11H,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.775 g/mol  logS: -3.55582  SlogP: 2.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173121  Sterimol/B1: 2.1961  Sterimol/B2: 2.66528  Sterimol/B3: 5.29721
  Sterimol/B4: 7.15485  Sterimol/L: 15.2245 
 
 Surface and Volume Properties
  Accessible surface: 515.936  Positive charged surface: 315.253  Negative charged surface: 200.683  Volume: 277.125
  Hydrophobic surface: 437.394  Hydrophilic surface: 78.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02103982
KEYORGANICS-ZINC01397293