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IFLAB-ZINC05148054

 MMsINC code: MMs02073454
Type: Neutral
Formula: C19H19FN6O3
SMILES:   Fc1ccc(cc1)C(=O)CN1N=C(C)C(n2c3c(nc12)N(C)C(=O)N(C)C3=O)C
InChI:   InChI=1/C19H19FN6O3/c1-10-11(2)26-15-16(23(3)19(29)24(4)17(15)28)21-18(26)25(22-10)9-14(27)12-5-7-13(20)8-6-12/h5-8,11H,9H2,1-4H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.398 g/mol  logS: -4.39622  SlogP: 2.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743081  Sterimol/B1: 3.13418  Sterimol/B2: 3.75728  Sterimol/B3: 4.29939
  Sterimol/B4: 8.90152  Sterimol/L: 17.3 
 
 Surface and Volume Properties
  Accessible surface: 631.07  Positive charged surface: 418.944  Negative charged surface: 212.126  Volume: 352.25
  Hydrophobic surface: 485.562  Hydrophilic surface: 145.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.