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ENAMINE-ZINC03324790

 MMsINC code: MMs01372427
Type: Neutral
Formula: C19H13F5N4
SMILES:   Fc1ccc(cc1)C1(Nc2n(nc(n2)C(F)(F)F)C(=C1)c1ccc(F)cc1)C
InChI:   InChI=1/C19H13F5N4/c1-18(12-4-8-14(21)9-5-12)10-15(11-2-6-13(20)7-3-11)28-17(26-18)25-16(27-28)19(22,23)24/h2-10H,1H3,(H,25,26,27)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.331 g/mol  logS: -6.33714  SlogP: 5.24549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26601  Sterimol/B1: 2.31449  Sterimol/B2: 3.34463  Sterimol/B3: 7.03228
  Sterimol/B4: 8.02586  Sterimol/L: 13.9997 
 
 Surface and Volume Properties
  Accessible surface: 587.889  Positive charged surface: 247.368  Negative charged surface: 340.521  Volume: 318.5
  Hydrophobic surface: 397.889  Hydrophilic surface: 190
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.