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NCID-ZINC04994292

 MMsINC code: MMs02425548
Type: Neutral
Formula: C16H17FN4O7
SMILES:   Fc1ncnc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H17FN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3/t10-,12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.331 g/mol  logS: -3.39099  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134698  Sterimol/B1: 2.31645  Sterimol/B2: 4.2336  Sterimol/B3: 4.71551
  Sterimol/B4: 9.9941  Sterimol/L: 15.1092 
 
 Surface and Volume Properties
  Accessible surface: 622.145  Positive charged surface: 387.79  Negative charged surface: 234.355  Volume: 329.125
  Hydrophobic surface: 419.761  Hydrophilic surface: 202.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.