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KEYORGANICS-ZINC01403031

 MMsINC code: MMs02107814
Type: Tautomer
Formula: C14H12ClN3
SMILES:   Clc1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C14H12ClN3/c1-8-5-11-12(6-9(8)2)18-14(17-11)10-3-4-13(15)16-7-10/h3-7H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.724 g/mol  logS: -5.22549  SlogP: 3.89514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00742954  Sterimol/B1: 2.10193  Sterimol/B2: 2.512  Sterimol/B3: 2.61556
  Sterimol/B4: 5.31006  Sterimol/L: 16.0342 
 
 Surface and Volume Properties
  Accessible surface: 475.741  Positive charged surface: 249.212  Negative charged surface: 226.53  Volume: 238.5
  Hydrophobic surface: 418.893  Hydrophilic surface: 56.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02107813
KEYORGANICS-ZINC01403031