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PUBCHEM-ZINC03047762

 MMsINC code: MMs02985851
Type: Neutral
Formula: C8H14N4O3
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1C)C)CO
InChI:   InChI=1/C8H14N4O3/c1-9-5-6(11(3)7(9)14)12(4-13)8(15)10(5)2/h5-6,13H,4H2,1-3H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=35.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: 1.24374  SlogP: -1.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861309  Sterimol/B1: 2.89227  Sterimol/B2: 3.06724  Sterimol/B3: 3.80531
  Sterimol/B4: 6.0171  Sterimol/L: 10.6486 
 
 Surface and Volume Properties
  Accessible surface: 402.129  Positive charged surface: 327.118  Negative charged surface: 75.0109  Volume: 193.5
  Hydrophobic surface: 262.8  Hydrophilic surface: 139.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.