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KEYORGANICS-ZINC04050584

 MMsINC code: MMs02118895
Type: Tautomer
Formula: C13H12ClN3
SMILES:   Clc1ccc(cc1)/C(=N\C)/Nc1cccnc1
InChI:   InChI=1/C13H12ClN3/c1-15-13(10-4-6-11(14)7-5-10)17-12-3-2-8-16-9-12/h2-9H,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.713 g/mol  logS: -2.92579  SlogP: 3.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743187  Sterimol/B1: 2.41126  Sterimol/B2: 2.85057  Sterimol/B3: 3.21686
  Sterimol/B4: 6.13987  Sterimol/L: 15.431 
 
 Surface and Volume Properties
  Accessible surface: 465.427  Positive charged surface: 288.675  Negative charged surface: 176.752  Volume: 231.75
  Hydrophobic surface: 427.874  Hydrophilic surface: 37.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02118894
KEYORGANICS-ZINC04050584