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ENAMINE-ZINC03370972

 MMsINC code: MMs01401787
Type: Neutral
Formula: C12H8F3N3O5
SMILES:   FC(F)(F)CNC(=O)CN1C(=O)c2c(ccc([N+](=O)[O-])c2)C1=O
InChI:   InChI=1/C12H8F3N3O5/c13-12(14,15)5-16-9(19)4-17-10(20)7-2-1-6(18(22)23)3-8(7)11(17)21/h1-3H,4-5H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.206 g/mol  logS: -3.98052  SlogP: 1.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532205  Sterimol/B1: 2.65832  Sterimol/B2: 3.25456  Sterimol/B3: 3.99474
  Sterimol/B4: 5.0953  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 506.231  Positive charged surface: 195.87  Negative charged surface: 310.361  Volume: 242.375
  Hydrophobic surface: 190.023  Hydrophilic surface: 316.208
 
 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.