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CHEMDIV-ZINC06872720

 MMsINC code: MMs01050178
Type: Neutral
Formula: C20H20FN5O4
SMILES:   Fc1ccc(cc1)-c1noc(c1)C(=O)Nc1nn(CC(=O)N2CCOCC2)c(c1)C
InChI:   InChI=1/C20H20FN5O4/c1-13-10-18(23-26(13)12-19(27)25-6-8-29-9-7-25)22-20(28)17-11-16(24-30-17)14-2-4-15(21)5-3-14/h2-5,10-11H,6-9,12H2,1H3,(H,22,23,28)

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Potential Energy
Epot(MMFF94)=85.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.409 g/mol  logS: -4.15706  SlogP: 2.36312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249944  Sterimol/B1: 2.33202  Sterimol/B2: 3.39862  Sterimol/B3: 3.77439
  Sterimol/B4: 7.45168  Sterimol/L: 22.5369 
 
 Surface and Volume Properties
  Accessible surface: 678.639  Positive charged surface: 421.091  Negative charged surface: 257.548  Volume: 364.375
  Hydrophobic surface: 532.171  Hydrophilic surface: 146.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.