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PUBCHEM-ZINC02011062

 MMsINC code: MMs02849197
Type: Neutral
Formula: C12H18N6
SMILES:   n1c(nc(nc1NCC=C)NCC=C)NCC=C
InChI:   InChI=1/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6H,1-3,7-9H2,(H3,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-78.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -3.13349  SlogP: 1.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378651  Sterimol/B1: 2.31228  Sterimol/B2: 2.34457  Sterimol/B3: 3.2854
  Sterimol/B4: 10.6506  Sterimol/L: 15.7361 
 
 Surface and Volume Properties
  Accessible surface: 554.283  Positive charged surface: 370.687  Negative charged surface: 183.596  Volume: 258.625
  Hydrophobic surface: 257.721  Hydrophilic surface: 296.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.