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IBS-ZINC01409940

 MMsINC code: MMs01767520
Type: Neutral
Formula: C18H13F3N2O
SMILES:   FC(F)(F)c1cc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)ccc1
InChI:   InChI=1/C18H13F3N2O/c19-18(20,21)12-6-2-7-13(10-12)22-15-14-8-1-4-11-5-3-9-23(16(11)14)17(15)24/h1-2,4,6-8,10H,3,5,9H2/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.309 g/mol  logS: -5.29555  SlogP: 4.43047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085389  Sterimol/B1: 2.24912  Sterimol/B2: 3.9811  Sterimol/B3: 5.70992
  Sterimol/B4: 5.88527  Sterimol/L: 14.8843 
 
 Surface and Volume Properties
  Accessible surface: 514.54  Positive charged surface: 260.209  Negative charged surface: 254.331  Volume: 282.375
  Hydrophobic surface: 345.573  Hydrophilic surface: 168.967
 
 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.