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APOLLO-ZINC02560209

MMsINC code: MMs00053823

Type: Neutral
Formula: C7H7F3N+
SMILES:   Fc1c(C[NH3+])c(F)ccc1F
InChI:   InChI=1/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.34618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.134 g/mol  logS: -1.91035  SlogP: 1.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555957  Sterimol/B1: 2.56617  Sterimol/B2: 3.01417  Sterimol/B3: 3.04407
  Sterimol/B4: 5.11521  Sterimol/L: 9.95063 
 
 Surface and Volume Properties
  Accessible surface: 312.151  Positive charged surface: 185.984  Negative charged surface: 126.167  Volume: 131.375
  Hydrophobic surface: 239.304  Hydrophilic surface: 72.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00053824
APOLLO-ZINC02560209