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CHEMBRIDGE-ZINC00184195

MMsINC code: MMs00593830

Type: Neutral
Formula: C18H17FN4O2
SMILES:   Fc1cnc(nc1Nc1ccccc1OC)Nc1ccccc1OC
InChI:   InChI=1/C18H17FN4O2/c1-24-15-9-5-3-7-13(15)21-17-12(19)11-20-18(23-17)22-14-8-4-6-10-16(14)25-2/h3-11H,1-2H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.358 g/mol  logS: -4.83712  SlogP: 4.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403644  Sterimol/B1: 2.25214  Sterimol/B2: 4.59423  Sterimol/B3: 5.47764
  Sterimol/B4: 5.61833  Sterimol/L: 16.9406 
 
 Surface and Volume Properties
  Accessible surface: 592.885  Positive charged surface: 425.351  Negative charged surface: 167.534  Volume: 312.875
  Hydrophobic surface: 528.645  Hydrophilic surface: 64.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.