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PUBCHEM-ZINC02597330

 MMsINC code: MMs02905415
Type: Neutral
Formula: C17H13ClFN3O
SMILES:   Clc1cccc(F)c1COc1cc(ccc1)-c1nc(ncc1)N
InChI:   InChI=1/C17H13ClFN3O/c18-14-5-2-6-15(19)13(14)10-23-12-4-1-3-11(9-12)16-7-8-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.762 g/mol  logS: -5.85309  SlogP: 4.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485422  Sterimol/B1: 2.56406  Sterimol/B2: 3.95319  Sterimol/B3: 4.6592
  Sterimol/B4: 8.23494  Sterimol/L: 16.7054 
 
 Surface and Volume Properties
  Accessible surface: 556.468  Positive charged surface: 296.119  Negative charged surface: 254.813  Volume: 291.375
  Hydrophobic surface: 438.506  Hydrophilic surface: 117.962
 
 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.