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CHEMBRIDGE-ZINC00291628

 MMsINC code: MMs00602323
Type: Tautomer
Formula: C14H12ClN3
SMILES:   Clc1cc(NCn2c3c(nc2)cccc3)ccc1
InChI:   InChI=1/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.724 g/mol  logS: -3.72918  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898127  Sterimol/B1: 3.03149  Sterimol/B2: 3.80002  Sterimol/B3: 4.24568
  Sterimol/B4: 5.82986  Sterimol/L: 14.4987 
 
 Surface and Volume Properties
  Accessible surface: 482.863  Positive charged surface: 247.633  Negative charged surface: 235.23  Volume: 241
  Hydrophobic surface: 435.623  Hydrophilic surface: 47.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00602322
CHEMBRIDGE-ZINC00291628