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IFLAB-ZINC02691595

 MMsINC code: MMs01993920
Type: Neutral
Formula: C15H8ClFN4O
SMILES:   Clc1cc(F)ccc1-c1nnn-2c1NC(=O)c1c-2cccc1
InChI:   InChI=1/C15H8ClFN4O/c16-11-7-8(17)5-6-9(11)13-14-18-15(22)10-3-1-2-4-12(10)21(14)20-19-13/h1-7H,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.707 g/mol  logS: -5.11925  SlogP: 3.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288553  Sterimol/B1: 3.04422  Sterimol/B2: 3.22104  Sterimol/B3: 4.15647
  Sterimol/B4: 5.15668  Sterimol/L: 15.3586 
 
 Surface and Volume Properties
  Accessible surface: 489.606  Positive charged surface: 189.305  Negative charged surface: 300.301  Volume: 255.625
  Hydrophobic surface: 390.718  Hydrophilic surface: 98.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.