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ACROSORGANICS-ZINC00152311

 MMsINC code: MMs00004591
Type: Neutral
Formula: C8H3F4NO
SMILES:   Fc1c(cccc1N=C=O)C(F)(F)F
InChI:   InChI=1/C8H3F4NO/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.11 g/mol  logS: -2.66672  SlogP: 3.1233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296081  Sterimol/B1: 2.54459  Sterimol/B2: 2.63667  Sterimol/B3: 2.64047
  Sterimol/B4: 5.54678  Sterimol/L: 11.2393 
 
 Surface and Volume Properties
  Accessible surface: 333.205  Positive charged surface: 110.129  Negative charged surface: 223.076  Volume: 146.5
  Hydrophobic surface: 145.027  Hydrophilic surface: 188.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.