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ASINEX-ZINC00664459

 MMsINC code: MMs00146969
Type: Neutral
Formula: C18H11F2N5O
SMILES:   Fc1ccc(F)cc1C1c2c(OC(N)=C1C#N)n[nH]c2-c1cccnc1
InChI:   InChI=1/C18H11F2N5O/c19-10-3-4-13(20)11(6-10)14-12(7-21)17(22)26-18-15(14)16(24-25-18)9-2-1-5-23-8-9/h1-6,8,14H,22H2,(H,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.316 g/mol  logS: -4.76175  SlogP: 2.96808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268702  Sterimol/B1: 4.40203  Sterimol/B2: 4.43234  Sterimol/B3: 4.79564
  Sterimol/B4: 6.48326  Sterimol/L: 13.2111 
 
 Surface and Volume Properties
  Accessible surface: 524.027  Positive charged surface: 289.019  Negative charged surface: 235.008  Volume: 298.25
  Hydrophobic surface: 321.578  Hydrophilic surface: 202.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.