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CHEMBLOCK-ZINC03819995

 MMsINC code: MMs00540402
Type: Neutral
Formula: C17H11F3N2O2
SMILES:   FC(F)(F)C=1NC(=O)N=C(C=1)\C=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C17H11F3N2O2/c18-17(19,20)15-9-11(21-16(24)22-15)6-7-13-12-4-2-1-3-10(12)5-8-14(13)23/h1-9,23H,(H,21,22,24)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.281 g/mol  logS: -5.83804  SlogP: 4.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477744  Sterimol/B1: 2.70884  Sterimol/B2: 3.1354  Sterimol/B3: 4.27916
  Sterimol/B4: 6.89387  Sterimol/L: 15.6777 
 
 Surface and Volume Properties
  Accessible surface: 537.062  Positive charged surface: 226.539  Negative charged surface: 299.452  Volume: 277.25
  Hydrophobic surface: 300.802  Hydrophilic surface: 236.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00540403
CHEMBLOCK-ZINC03819995