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PUBCHEM-ZINC04252801

 MMsINC code: MMs03107362
Type: Neutral
Formula: C19H19FN4O2
SMILES:   Fc1ccc(cc1)-c1oc(nn1)NC(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H19FN4O2/c1-3-24(4-2)16-11-7-13(8-12-16)17(25)21-19-23-22-18(26-19)14-5-9-15(20)10-6-14/h5-12H,3-4H2,1-2H3,(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.385 g/mol  logS: -6.80045  SlogP: 3.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149303  Sterimol/B1: 2.11361  Sterimol/B2: 2.51362  Sterimol/B3: 4.28561
  Sterimol/B4: 6.69402  Sterimol/L: 20.3457 
 
 Surface and Volume Properties
  Accessible surface: 616.413  Positive charged surface: 352.137  Negative charged surface: 264.276  Volume: 332.625
  Hydrophobic surface: 443.892  Hydrophilic surface: 172.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.