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ENAMINE-ZINC00090377

 MMsINC code: MMs01223742
Type: Tautomer
Formula: C13H11ClN4
SMILES:   Clc1cc(NCc2nc3n(c2)C=CC=N3)ccc1
InChI:   InChI=1/C13H11ClN4/c14-10-3-1-4-11(7-10)16-8-12-9-18-6-2-5-15-13(18)17-12/h1-7,9,16H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.712 g/mol  logS: -3.51467  SlogP: 3.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494641  Sterimol/B1: 2.47394  Sterimol/B2: 3.32858  Sterimol/B3: 3.72374
  Sterimol/B4: 5.9081  Sterimol/L: 15.7644 
 
 Surface and Volume Properties
  Accessible surface: 482.755  Positive charged surface: 254.479  Negative charged surface: 228.276  Volume: 236.25
  Hydrophobic surface: 368.327  Hydrophilic surface: 114.428
 
 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:


MMs01223741
ENAMINE-ZINC00090377