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CHEMDIV-ZINC03906259

 MMsINC code: MMs00919002
Type: Tautomer
Formula: C18H12ClFN4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(F)cc1)c(n2)-c1ncccc1
InChI:   InChI=1/C18H12ClFN4/c19-12-4-9-16-23-17(15-3-1-2-10-21-15)18(24(16)11-12)22-14-7-5-13(20)6-8-14/h1-11,22H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.773 g/mol  logS: -4.77895  SlogP: 5.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108064  Sterimol/B1: 3.66766  Sterimol/B2: 3.86971  Sterimol/B3: 5.1933
  Sterimol/B4: 7.26534  Sterimol/L: 14.3251 
 
 Surface and Volume Properties
  Accessible surface: 559.87  Positive charged surface: 282.08  Negative charged surface: 277.79  Volume: 301.375
  Hydrophobic surface: 524.878  Hydrophilic surface: 34.992
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00919001
CHEMDIV-ZINC03906259