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IFLAB-ZINC05147965

 MMsINC code: MMs02073380
Type: Neutral
Formula: C18H17FN6O3
SMILES:   Fc1ccc(cc1)C(=O)CN1N=C(Cn2c3c(nc12)N(C)C(=O)N(C)C3=O)C
InChI:   InChI=1/C18H17FN6O3/c1-10-8-24-14-15(22(2)18(28)23(3)16(14)27)20-17(24)25(21-10)9-13(26)11-4-6-12(19)7-5-11/h4-7H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.371 g/mol  logS: -4.06901  SlogP: 2.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748003  Sterimol/B1: 1.969  Sterimol/B2: 3.03002  Sterimol/B3: 4.40418
  Sterimol/B4: 10.5694  Sterimol/L: 17.1305 
 
 Surface and Volume Properties
  Accessible surface: 620.638  Positive charged surface: 411.758  Negative charged surface: 208.88  Volume: 334
  Hydrophobic surface: 475.669  Hydrophilic surface: 144.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.