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PUBCHEM-ZINC06020235

 MMsINC code: MMs03495309
Type: Neutral
Formula: C9H20N6O2
SMILES:   O=C(NC(CCCN=C(N)N)C(=O)N)C(N)C
InChI:   InChI=1/C9H20N6O2/c1-5(10)8(17)15-6(7(11)16)3-2-4-14-9(12)13/h5-6H,2-4,10H2,1H3,(H2,11,16)(H,15,17)(H4,12,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=15.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.299 g/mol  logS: -0.78432  SlogP: -2.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109821  Sterimol/B1: 2.28538  Sterimol/B2: 2.9084  Sterimol/B3: 4.40707
  Sterimol/B4: 7.5088  Sterimol/L: 13.2189 
 
 Surface and Volume Properties
  Accessible surface: 498.054  Positive charged surface: 371.795  Negative charged surface: 126.259  Volume: 233.375
  Hydrophobic surface: 151.384  Hydrophilic surface: 346.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03495310
PUBCHEM-ZINC06020235