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VITASM-ZINC04687611

 MMsINC code: MMs03956631
Type: Neutral
Formula: C10H8F3N3O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC2CC2)c([N+](=O)[O-])c1
InChI:   InChI=1/C10H8F3N3O4/c11-10(12,13)5-3-7(15(17)18)9(14-6-1-2-6)8(4-5)16(19)20/h3-4,6,14H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.185 g/mol  logS: -4.37073  SlogP: 3.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677368  Sterimol/B1: 2.75658  Sterimol/B2: 3.28091  Sterimol/B3: 3.83024
  Sterimol/B4: 6.7453  Sterimol/L: 11.9542 
 
 Surface and Volume Properties
  Accessible surface: 430.377  Positive charged surface: 155.356  Negative charged surface: 275.021  Volume: 211.125
  Hydrophobic surface: 158.031  Hydrophilic surface: 272.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.