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NCID-ZINC05543859

 MMsINC code: MMs02473161
Type: Neutral
Formula: C16H18N4O8
SMILES:   O(C)C=1NC(=O)c2nc(cnc2N=1)C(OC(=O)C)C(OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H18N4O8/c1-7(21)26-6-11(27-8(2)22)13(28-9(3)23)10-5-17-14-12(18-10)15(24)20-16(19-14)25-4/h5,11,13H,6H2,1-4H3,(H,17,19,20,24)/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=62.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -1.58924  SlogP: 0.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875395  Sterimol/B1: 2.73678  Sterimol/B2: 3.90836  Sterimol/B3: 5.57631
  Sterimol/B4: 8.79652  Sterimol/L: 18.1003 
 
 Surface and Volume Properties
  Accessible surface: 646.424  Positive charged surface: 421.723  Negative charged surface: 224.701  Volume: 337.625
  Hydrophobic surface: 402.183  Hydrophilic surface: 244.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.