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PUBCHEM-ZINC05285399

 MMsINC code: MMs03233104
Type: Neutral
Formula: C6H10N4O
SMILES:   O=C1N=C(NC(NCC)=C1)N
InChI:   InChI=1/C6H10N4O/c1-2-8-4-3-5(11)10-6(7)9-4/h3H,2H2,1H3,(H4,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-28.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.173 g/mol  logS: -1.06272  SlogP: -1.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249335  Sterimol/B1: 2.37484  Sterimol/B2: 2.37607  Sterimol/B3: 3.7448
  Sterimol/B4: 4.6639  Sterimol/L: 10.6297 
 
 Surface and Volume Properties
  Accessible surface: 343.59  Positive charged surface: 234.966  Negative charged surface: 108.624  Volume: 144.375
  Hydrophobic surface: 129.26  Hydrophilic surface: 214.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.