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CHEMBLOCK-ZINC00140521

 MMsINC code: MMs00501450
Type: Neutral
Formula: C14H16FN5O2
SMILES:   Fc1ccc(OCc2nc(nc(n2)N)N2CCOCC2)cc1
InChI:   InChI=1/C14H16FN5O2/c15-10-1-3-11(4-2-10)22-9-12-17-13(16)19-14(18-12)20-5-7-21-8-6-20/h1-4H,5-9H2,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.313 g/mol  logS: -3.53853  SlogP: 1.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623557  Sterimol/B1: 2.43512  Sterimol/B2: 4.34107  Sterimol/B3: 4.87735
  Sterimol/B4: 6.55475  Sterimol/L: 16.8572 
 
 Surface and Volume Properties
  Accessible surface: 552.577  Positive charged surface: 397.239  Negative charged surface: 155.338  Volume: 273.25
  Hydrophobic surface: 392.782  Hydrophilic surface: 159.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.