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ASINEX-ZINC00806603

 MMsINC code: MMs00172909
Type: Neutral
Formula: C19H19F3N4O
SMILES:   FC(F)(F)c1nc2n(n1)C(C1=C(N2)CC(CC1=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H19F3N4O/c1-10-4-6-11(7-5-10)15-14-12(8-18(2,3)9-13(14)27)23-17-24-16(19(20,21)22)25-26(15)17/h4-7,15H,8-9H2,1-3H3,(H,23,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=109.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.382 g/mol  logS: -5.61182  SlogP: 4.67042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152863  Sterimol/B1: 2.49859  Sterimol/B2: 3.0696  Sterimol/B3: 4.6829
  Sterimol/B4: 10.7309  Sterimol/L: 13.9659 
 
 Surface and Volume Properties
  Accessible surface: 589.055  Positive charged surface: 305.422  Negative charged surface: 283.633  Volume: 328.625
  Hydrophobic surface: 349.592  Hydrophilic surface: 239.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.