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NCID-ZINC05941303

 MMsINC code: MMs02512453
Type: Neutral
Formula: C17H22N4O8
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C2N(C3=C(N=C(OC)N(C)C3=O)NC12)C(=O)C
InChI:   InChI=1/C17H22N4O8/c1-7(22)21-11-13(29-9(3)24)10(28-8(2)23)6-27-15(11)18-14-12(21)16(25)20(4)17(19-14)26-5/h10-11,13,15,18H,6H2,1-5H3/t10-,11-,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=128.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.383 g/mol  logS: -2.05073  SlogP: -1.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072807  Sterimol/B1: 2.30633  Sterimol/B2: 3.06132  Sterimol/B3: 4.41984
  Sterimol/B4: 7.45312  Sterimol/L: 17.2037 
 
 Surface and Volume Properties
  Accessible surface: 616  Positive charged surface: 466.498  Negative charged surface: 149.503  Volume: 347.125
  Hydrophobic surface: 460.137  Hydrophilic surface: 155.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.