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ASINEX-ZINC00200684

 MMsINC code: MMs00091194
Type: Neutral
Formula: C12H15N3O
SMILES:   O=C(NC(C)c1nc2c(n1C)cccc2)C
InChI:   InChI=1/C12H15N3O/c1-8(13-9(2)16)12-14-10-6-4-5-7-11(10)15(12)3/h4-8H,1-3H3,(H,13,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.01111  SlogP: 2.2251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116187  Sterimol/B1: 2.04786  Sterimol/B2: 3.60928  Sterimol/B3: 5.23554
  Sterimol/B4: 5.50158  Sterimol/L: 13.8966 
 
 Surface and Volume Properties
  Accessible surface: 456.071  Positive charged surface: 295.454  Negative charged surface: 160.616  Volume: 220.375
  Hydrophobic surface: 368.995  Hydrophilic surface: 87.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.