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ASINEX-ZINC04912573

 MMsINC code: MMs00404081
Type: Neutral
Formula: C21H20FN5O3
SMILES:   Fc1ccc(cc1)C(=O)CN1C(=O)c2n3c(nc2N(C)C1=O)N(CC=C)C(C)=C3C
InChI:   InChI=1/C21H20FN5O3/c1-5-10-25-12(2)13(3)27-17-18(23-20(25)27)24(4)21(30)26(19(17)29)11-16(28)14-6-8-15(22)9-7-14/h5-9H,1,10-11H2,2-4H3

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Potential Energy
Epot(MMFF94)=58.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.421 g/mol  logS: -4.90842  SlogP: 3.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675086  Sterimol/B1: 2.65765  Sterimol/B2: 2.93669  Sterimol/B3: 4.49988
  Sterimol/B4: 8.66521  Sterimol/L: 18.6319 
 
 Surface and Volume Properties
  Accessible surface: 666.854  Positive charged surface: 391.337  Negative charged surface: 275.518  Volume: 372.875
  Hydrophobic surface: 496.94  Hydrophilic surface: 169.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.