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PUBCHEM-ZINC06169445

 MMsINC code: MMs03577825
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.3036 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: 0.14315  Sterimol/B1: 3.22493  Sterimol/B2: 3.45083  Sterimol/B3: 3.5128
  Sterimol/B4: 5.21899  Sterimol/L: 11.6371 
 
 Surface and Volume Properties
  Accessible surface: 398.561  Positive charged surface: 329.82  Negative charged surface: 68.7414  Volume: 192.5
  Hydrophobic surface: 244.488  Hydrophilic surface: 154.073
 
 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.