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NCID-ZINC04772300

 MMsINC code: MMs02403044
Type: Neutral
Formula: C16H18N4O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1ncc2c1N=CNC2=O
InChI:   InChI=1/C16H18N4O8/c1-7(21)25-5-11-12(26-8(2)22)13(27-9(3)23)16(28-11)20-14-10(4-19-20)15(24)18-6-17-14/h4,6,11-13,16H,5H2,1-3H3,(H,17,18,24)/t11-,12+,13+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -2.14784  SlogP: -0.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1228  Sterimol/B1: 2.10132  Sterimol/B2: 3.78905  Sterimol/B3: 4.5464
  Sterimol/B4: 9.15495  Sterimol/L: 15.5805 
 
 Surface and Volume Properties
  Accessible surface: 624.74  Positive charged surface: 404.421  Negative charged surface: 220.319  Volume: 330.875
  Hydrophobic surface: 381.406  Hydrophilic surface: 243.334
 
 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.