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PUBCHEM-ZINC04974023

 MMsINC code: MMs03186857
Type: Neutral
Formula: C12H15N3O
SMILES:   OC1(N(N=C(C1)C)C(=N)c1ccccc1)C
InChI:   InChI=1/C12H15N3O/c1-9-8-12(2,16)15(14-9)11(13)10-6-4-3-5-7-10/h3-7,13,16H,8H2,1-2H3/b13-11-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.38257  SlogP: 1.80207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062211  Sterimol/B1: 2.07648  Sterimol/B2: 3.13712  Sterimol/B3: 3.48905
  Sterimol/B4: 7.23014  Sterimol/L: 11.7867 
 
 Surface and Volume Properties
  Accessible surface: 433.558  Positive charged surface: 259.927  Negative charged surface: 173.631  Volume: 217.75
  Hydrophobic surface: 337.576  Hydrophilic surface: 95.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.