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NCID-ZINC06010218

 MMsINC code: MMs02516959
Type: Neutral
Formula: C14H20N4O7
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1nc(nc1C)N
InChI:   InChI=1/C14H20N4O7/c1-6-16-14(15)17-18(6)13-12(25-9(4)21)11(24-8(3)20)10(5-22-13)23-7(2)19/h10-13H,5H2,1-4H3,(H2,15,17)/t10-,11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=47.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.335 g/mol  logS: -1.6111  SlogP: -0.41188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287534  Sterimol/B1: 1.969  Sterimol/B2: 4.34935  Sterimol/B3: 5.18399
  Sterimol/B4: 8.15581  Sterimol/L: 13.8554 
 
 Surface and Volume Properties
  Accessible surface: 582.346  Positive charged surface: 370.481  Negative charged surface: 211.865  Volume: 311.5
  Hydrophobic surface: 382.173  Hydrophilic surface: 200.173
 
 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.