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ENAMINE-ZINC00612780

 MMsINC code: MMs01233900
Type: Neutral
Formula: C16H13F2N5O
SMILES:   Fc1cc(F)ccc1NC(=O)Cn1nc(nn1)-c1ccccc1C
InChI:   InChI=1/C16H13F2N5O/c1-10-4-2-3-5-12(10)16-20-22-23(21-16)9-15(24)19-14-7-6-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.31 g/mol  logS: -4.97544  SlogP: 2.83182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720234  Sterimol/B1: 2.33932  Sterimol/B2: 3.22455  Sterimol/B3: 5.51184
  Sterimol/B4: 5.52239  Sterimol/L: 17.215 
 
 Surface and Volume Properties
  Accessible surface: 559.812  Positive charged surface: 291.234  Negative charged surface: 268.578  Volume: 285.625
  Hydrophobic surface: 468.669  Hydrophilic surface: 91.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.