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NCID-ZINC05639451

 MMsINC code: MMs02481274
Type: Neutral
Formula: C16H17N7O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1ncc2-c3n(nnn3)C=Nc12
InChI:   InChI=1/C16H17N7O7/c1-7(24)27-5-11-12(28-8(2)25)13(29-9(3)26)16(30-11)23-14-10(4-18-23)15-19-20-21-22(15)6-17-14/h4,6,11-13,16H,5H2,1-3H3/t11-,12-,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=116.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.354 g/mol  logS: -2.53196  SlogP: -0.5225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233861  Sterimol/B1: 2.314  Sterimol/B2: 4.78928  Sterimol/B3: 5.40547
  Sterimol/B4: 8.11742  Sterimol/L: 16.6599 
 
 Surface and Volume Properties
  Accessible surface: 642.478  Positive charged surface: 369.296  Negative charged surface: 239.686  Volume: 350.25
  Hydrophobic surface: 429.646  Hydrophilic surface: 212.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  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.