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ENAMINE-ZINC02664262

 MMsINC code: MMs01284232
Type: Neutral
Formula: C18H12F3N3O5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(-n2ncc(c2)C(=O)c2cc(OC)ccc2O)cc1
InChI:   InChI=1/C18H12F3N3O5/c1-29-12-3-5-16(25)13(7-12)17(26)10-8-22-23(9-10)14-4-2-11(18(19,20)21)6-15(14)24(27)28/h2-9,25H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.304 g/mol  logS: -5.14681  SlogP: 4.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368588  Sterimol/B1: 3.50509  Sterimol/B2: 3.50925  Sterimol/B3: 3.76246
  Sterimol/B4: 6.42409  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 608.039  Positive charged surface: 278.181  Negative charged surface: 329.858  Volume: 321.125
  Hydrophobic surface: 331.211  Hydrophilic surface: 276.828
 
 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.