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PUBCHEM-ZINC02516864

 MMsINC code: MMs02891522
Type: Neutral
Formula: C8H15N5O
SMILES:   O(C)c1nc(nc(n1)N)NC(C)(C)C
InChI:   InChI=1/C8H15N5O/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-45.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.242 g/mol  logS: -2.80477  SlogP: 0.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861426  Sterimol/B1: 2.37513  Sterimol/B2: 3.97979  Sterimol/B3: 4.0236
  Sterimol/B4: 4.8741  Sterimol/L: 12.9998 
 
 Surface and Volume Properties
  Accessible surface: 409.54  Positive charged surface: 314.336  Negative charged surface: 95.204  Volume: 192.375
  Hydrophobic surface: 210.021  Hydrophilic surface: 199.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.