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ENAMINE-ZINC05492079

MMsINC code: MMs01616851

Type: Neutral
Formula: C18H17FN4O2
SMILES:   Fc1ccc(cc1)-c1nn(nn1)Cc1cc(ccc1OCC)C(=O)C
InChI:   InChI=1/C18H17FN4O2/c1-3-25-17-9-6-14(12(2)24)10-15(17)11-23-21-18(20-22-23)13-4-7-16(19)8-5-13/h4-10H,3,11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.358 g/mol  logS: -4.66787  SlogP: 3.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820207  Sterimol/B1: 2.05807  Sterimol/B2: 3.3848  Sterimol/B3: 4.09056
  Sterimol/B4: 10.782  Sterimol/L: 15.2003 
 
 Surface and Volume Properties
  Accessible surface: 601.334  Positive charged surface: 337.658  Negative charged surface: 263.677  Volume: 316.75
  Hydrophobic surface: 475.952  Hydrophilic surface: 125.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.