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PUBCHEM-ZINC06169444

 MMsINC code: MMs03577824
Type: Neutral
Formula: C8H14N4O3
SMILES:   O=C1N(C2N(CCO)C(=O)NC2N1C)C
InChI:   InChI=1/C8H14N4O3/c1-10-5-6(11(2)8(10)15)12(3-4-13)7(14)9-5/h5-6,13H,3-4H2,1-2H3,(H,9,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.98322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: 0.84325  SlogP: -1.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114068  Sterimol/B1: 3.21322  Sterimol/B2: 3.26624  Sterimol/B3: 3.29103
  Sterimol/B4: 5.70301  Sterimol/L: 11.4494 
 
 Surface and Volume Properties
  Accessible surface: 395.761  Positive charged surface: 327.932  Negative charged surface: 67.8287  Volume: 191.5
  Hydrophobic surface: 244.458  Hydrophilic surface: 151.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.