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PUBCHEM-ZINC05964780

 MMsINC code: MMs03465157
Type: Neutral
Formula: C12H16FN5O4
SMILES:   Fc1nc(nc2n(cnc12)COC(COC(=O)CC)CO)N
InChI:   InChI=1/C12H16FN5O4/c1-2-8(20)21-4-7(3-19)22-6-18-5-15-9-10(13)16-12(14)17-11(9)18/h5,7,19H,2-4,6H2,1H3,(H2,14,16,17)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.289 g/mol  logS: -2.55771  SlogP: 0.1022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484747  Sterimol/B1: 3.15679  Sterimol/B2: 3.48696  Sterimol/B3: 4.22012
  Sterimol/B4: 6.21858  Sterimol/L: 17.2673 
 
 Surface and Volume Properties
  Accessible surface: 558.769  Positive charged surface: 415.218  Negative charged surface: 143.551  Volume: 268.5
  Hydrophobic surface: 309.601  Hydrophilic surface: 249.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.