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PEAKDALE-ZINC01498619

MMsINC code: MMs02610896

Type: Neutral
Formula: C15H18FN3
SMILES:   Fc1ccccc1-c1nc(nc(N(CC)CC)c1)C
InChI:   InChI=1/C15H18FN3/c1-4-19(5-2)15-10-14(17-11(3)18-15)12-8-6-7-9-13(12)16/h6-10H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.328 g/mol  logS: -3.86328  SlogP: 3.43732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588797  Sterimol/B1: 2.11144  Sterimol/B2: 2.55312  Sterimol/B3: 4.36436
  Sterimol/B4: 8.58739  Sterimol/L: 14.3435 
 
 Surface and Volume Properties
  Accessible surface: 507.748  Positive charged surface: 327  Negative charged surface: 174.451  Volume: 263.5
  Hydrophobic surface: 417.952  Hydrophilic surface: 89.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.