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CHEMBRIDGE-ZINC04512689

 MMsINC code: MMs00770555
Type: Neutral
Formula: C17H13ClN3+
SMILES:   Clc1cc(ccc1)\C=C(/C#N)\c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C17H12ClN3/c1-21-16-8-3-2-7-15(16)20-17(21)13(11-19)9-12-5-4-6-14(18)10-12/h2-10H,1H3/p+1/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.765 g/mol  logS: -4.87455  SlogP: 4.06918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174775  Sterimol/B1: 3.30067  Sterimol/B2: 3.97057  Sterimol/B3: 4.46286
  Sterimol/B4: 7.39912  Sterimol/L: 13.6356 
 
 Surface and Volume Properties
  Accessible surface: 515.531  Positive charged surface: 272.082  Negative charged surface: 243.45  Volume: 285.25
  Hydrophobic surface: 410.169  Hydrophilic surface: 105.362
 
 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


MMs00770556
CHEMBRIDGE-ZINC04512689