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KEYORGANICS-ZINC01386034

 MMsINC code: MMs02096361
Type: Tautomer
Formula: C14H12ClN3
SMILES:   Clc1ncccc1-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C14H12ClN3/c1-2-18-12-8-4-3-7-11(12)17-14(18)10-6-5-9-16-13(10)15/h3-9H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.724 g/mol  logS: -4.49887  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936164  Sterimol/B1: 2.4964  Sterimol/B2: 3.00689  Sterimol/B3: 4.41506
  Sterimol/B4: 6.90486  Sterimol/L: 13.6744 
 
 Surface and Volume Properties
  Accessible surface: 454.707  Positive charged surface: 249.826  Negative charged surface: 204.881  Volume: 241.25
  Hydrophobic surface: 397.492  Hydrophilic surface: 57.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02096360
KEYORGANICS-ZINC01386034