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PUBCHEM-ZINC05829073

 MMsINC code: MMs03404338
Type: Neutral
Formula: C6H14N4O
SMILES:   O=CC(N)CCCN=C(N)N
InChI:   InChI=1/C6H14N4O/c7-5(4-11)2-1-3-10-6(8)9/h4-5H,1-3,7H2,(H4,8,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.22155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.205 g/mol  logS: -0.03853  SlogP: -1.4338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106159  Sterimol/B1: 2.56948  Sterimol/B2: 3.37723  Sterimol/B3: 3.65968
  Sterimol/B4: 3.84021  Sterimol/L: 12.6711 
 
 Surface and Volume Properties
  Accessible surface: 380.06  Positive charged surface: 299.04  Negative charged surface: 81.0199  Volume: 156.5
  Hydrophobic surface: 124.796  Hydrophilic surface: 255.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03404339
PUBCHEM-ZINC05829073