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PUBCHEM-ZINC05857256

MMsINC code: MMs03420378

Type: Neutral
Formula: C11H14FN5O4
SMILES:   Fc1nc(nc2n(cnc12)COC(COC(=O)C)CO)N
InChI:   InChI=1/C11H14FN5O4/c1-6(19)20-3-7(2-18)21-5-17-4-14-8-9(12)15-11(13)16-10(8)17/h4,7,18H,2-3,5H2,1H3,(H2,13,15,16)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.262 g/mol  logS: -2.35594  SlogP: -0.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570237  Sterimol/B1: 3.04751  Sterimol/B2: 3.70602  Sterimol/B3: 3.71904
  Sterimol/B4: 6.01027  Sterimol/L: 16.0896 
 
 Surface and Volume Properties
  Accessible surface: 525.754  Positive charged surface: 376.174  Negative charged surface: 149.58  Volume: 251
  Hydrophobic surface: 290.395  Hydrophilic surface: 235.359
 
 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.