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PUBCHEM-ZINC00337859

 MMsINC code: MMs02658344
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1N(C)C(=O)N(C)C(N(CC=C)CC=C)=C1N
InChI:   InChI=1/C12H18N4O2/c1-5-7-16(8-6-2)10-9(13)11(17)15(4)12(18)14(10)3/h5-6H,1-2,7-8,13H2,3-4H3

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Potential Energy
Epot(MMFF94)=43.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.20309  SlogP: 0.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17468  Sterimol/B1: 2.3902  Sterimol/B2: 2.86845  Sterimol/B3: 4.72138
  Sterimol/B4: 6.91437  Sterimol/L: 12.1687 
 
 Surface and Volume Properties
  Accessible surface: 461.59  Positive charged surface: 323.731  Negative charged surface: 137.859  Volume: 249.625
  Hydrophobic surface: 256.531  Hydrophilic surface: 205.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.