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ENAMINE-ZINC03173107

 MMsINC code: MMs01294902
Type: Neutral
Formula: C15H13F2N3O3
SMILES:   FC(F)Oc1ccc(cc1)\C=N\NC(=O)C=1C=CC(=O)N(C=1)C
InChI:   InChI=1/C15H13F2N3O3/c1-20-9-11(4-7-13(20)21)14(22)19-18-8-10-2-5-12(6-3-10)23-15(16)17/h2-9,15H,1H3,(H,19,22)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.283 g/mol  logS: -2.9079  SlogP: 2.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00485672  Sterimol/B1: 2.35836  Sterimol/B2: 2.63614  Sterimol/B3: 2.6402
  Sterimol/B4: 6.13238  Sterimol/L: 18.6129 
 
 Surface and Volume Properties
  Accessible surface: 549.876  Positive charged surface: 306.922  Negative charged surface: 242.955  Volume: 278.625
  Hydrophobic surface: 343.975  Hydrophilic surface: 205.901
 
 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.