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CHEMBRIDGE-ZINC00452922

 MMsINC code: MMs00619339
Type: Neutral
Formula: C17H15F2N5O
SMILES:   Fc1ccc(Nc2nc(nc(Oc3ccc(F)cc3)n2)N(C)C)cc1
InChI:   InChI=1/C17H15F2N5O/c1-24(2)16-21-15(20-13-7-3-11(18)4-8-13)22-17(23-16)25-14-9-5-12(19)6-10-14/h3-10H,1-2H3,(H,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.337 g/mol  logS: -6.17582  SlogP: 3.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383828  Sterimol/B1: 2.35499  Sterimol/B2: 3.42806  Sterimol/B3: 3.78744
  Sterimol/B4: 8.2735  Sterimol/L: 15.8009 
 
 Surface and Volume Properties
  Accessible surface: 568.008  Positive charged surface: 356.25  Negative charged surface: 211.758  Volume: 303.5
  Hydrophobic surface: 506.731  Hydrophilic surface: 61.277
 
 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.