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IBS-ZINC05209872

 MMsINC code: MMs01931363
Type: Neutral
Formula: C16H13ClFN3O
SMILES:   Clc1cc(NC(=O)CCn2c3c(nc2)cccc3)ccc1F
InChI:   InChI=1/C16H13ClFN3O/c17-12-9-11(5-6-13(12)18)20-16(22)7-8-21-10-19-14-3-1-2-4-15(14)21/h1-6,9-10H,7-8H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.751 g/mol  logS: -4.60621  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551152  Sterimol/B1: 3.02764  Sterimol/B2: 3.30935  Sterimol/B3: 3.97941
  Sterimol/B4: 5.63489  Sterimol/L: 17.2925 
 
 Surface and Volume Properties
  Accessible surface: 549.399  Positive charged surface: 284.738  Negative charged surface: 264.661  Volume: 280.625
  Hydrophobic surface: 478.04  Hydrophilic surface: 71.359
 
 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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Ions/Tautomers related molecules: no related molecules available.