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PUBCHEM-ZINC05932845

 MMsINC code: MMs03450792
Type: Neutral
Formula: C17H10Cl2FN5
SMILES:   Clc1cccc(Cl)c1Cc1nc(nc(F)n1)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H10Cl2FN5/c18-13-2-1-3-14(19)12(13)8-15-23-16(20)25-17(24-15)22-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.206 g/mol  logS: -7.02324  SlogP: 4.52355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641932  Sterimol/B1: 2.34537  Sterimol/B2: 3.22938  Sterimol/B3: 5.13465
  Sterimol/B4: 6.00494  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 582.393  Positive charged surface: 263.628  Negative charged surface: 318.764  Volume: 312.125
  Hydrophobic surface: 438.033  Hydrophilic surface: 144.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.