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NCID-ZINC04880316

 MMsINC code: MMs02412106
Type: Neutral
Formula: C13H17N5O4
SMILES:   O=C1NC(=Nc2ncc(nc12)C(OCC)OCC)NC(=O)C
InChI:   InChI=1/C13H17N5O4/c1-4-21-12(22-5-2)8-6-14-10-9(16-8)11(20)18-13(17-10)15-7(3)19/h6,12H,4-5H2,1-3H3,(H2,14,15,17,18,19,20)

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Potential Energy
Epot(MMFF94)=74.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.31 g/mol  logS: -1.32215  SlogP: 0.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018917  Sterimol/B1: 2.26742  Sterimol/B2: 2.51578  Sterimol/B3: 3.52728
  Sterimol/B4: 7.85046  Sterimol/L: 16.6123 
 
 Surface and Volume Properties
  Accessible surface: 563.954  Positive charged surface: 394.446  Negative charged surface: 169.508  Volume: 275.375
  Hydrophobic surface: 317.893  Hydrophilic surface: 246.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.