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IBS-ZINC04734708

 MMsINC code: MMs01890896
Type: Neutral
Formula: C17H13F5N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)C)C(F)(F)F
InChI:   InChI=1/C17H13F5N4O/c1-7-2-11-13(12(27)3-7)14(8-4-9(18)6-10(19)5-8)26-16(23-11)24-15(25-26)17(20,21)22/h4-7,14H,2-3H2,1H3,(H,23,24,25)/t7-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=86.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.308 g/mol  logS: -5.21264  SlogP: 4.2501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16858  Sterimol/B1: 4.13257  Sterimol/B2: 4.34172  Sterimol/B3: 4.38748
  Sterimol/B4: 7.1046  Sterimol/L: 14.0905 
 
 Surface and Volume Properties
  Accessible surface: 560.556  Positive charged surface: 256.497  Negative charged surface: 304.058  Volume: 301.125
  Hydrophobic surface: 325.933  Hydrophilic surface: 234.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.