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FDA-ZINC03830254

 MMsINC code: MMs01726032
Type: Neutral
Formula: C14H17N3O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11+,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.302 g/mol  logS: -1.69253  SlogP: -1.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14496  Sterimol/B1: 2.25859  Sterimol/B2: 3.20238  Sterimol/B3: 4.5538
  Sterimol/B4: 8.9162  Sterimol/L: 14.3185 
 
 Surface and Volume Properties
  Accessible surface: 581.06  Positive charged surface: 352.351  Negative charged surface: 228.709  Volume: 305.125
  Hydrophobic surface: 326.949  Hydrophilic surface: 254.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.