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PUBCHEM-ZINC05976063

 MMsINC code: MMs03471526
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NCC=C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C13H18N4O/c1-2-6-14-12(18)11-5-3-9-17(10-11)13-15-7-4-8-16-13/h2,4,7-8,11H,1,3,5-6,9-10H2,(H,14,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -1.79455  SlogP: 0.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550089  Sterimol/B1: 2.71014  Sterimol/B2: 2.96866  Sterimol/B3: 3.2905
  Sterimol/B4: 7.47763  Sterimol/L: 14.232 
 
 Surface and Volume Properties
  Accessible surface: 500.519  Positive charged surface: 378.063  Negative charged surface: 122.457  Volume: 247.25
  Hydrophobic surface: 372.07  Hydrophilic surface: 128.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.