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PUBCHEM-ZINC00323354

 MMsINC code: MMs02654057
Type: Neutral
Formula: C8H14N4O4
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1C)CO)CO
InChI:   InChI=1/C8H14N4O4/c1-9-5-6(12(4-14)7(9)15)10(2)8(16)11(5)3-13/h5-6,13-14H,3-4H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-24.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 1.74078  SlogP: -1.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156043  Sterimol/B1: 2.51382  Sterimol/B2: 3.14634  Sterimol/B3: 3.53847
  Sterimol/B4: 6.59584  Sterimol/L: 10.4579 
 
 Surface and Volume Properties
  Accessible surface: 408.162  Positive charged surface: 329.904  Negative charged surface: 78.2578  Volume: 198.625
  Hydrophobic surface: 218.449  Hydrophilic surface: 189.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.