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PUBCHEM-ZINC05283394

 MMsINC code: MMs03231736
Type: Neutral
Formula: C12H15N3O
SMILES:   O=C(CC(n1nnc2c1cccc2)(C)C)C
InChI:   InChI=1/C12H15N3O/c1-9(16)8-12(2,3)15-11-7-5-4-6-10(11)13-14-15/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -1.92572  SlogP: 2.457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786788  Sterimol/B1: 3.62264  Sterimol/B2: 3.62561  Sterimol/B3: 3.78937
  Sterimol/B4: 4.04827  Sterimol/L: 13.9174 
 
 Surface and Volume Properties
  Accessible surface: 419.248  Positive charged surface: 233.186  Negative charged surface: 186.062  Volume: 217.5
  Hydrophobic surface: 313.965  Hydrophilic surface: 105.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.