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ASINEX-ZINC00210243

 MMsINC code: MMs00093062
Type: Neutral
Formula: C12H16N2O
SMILES:   OC(C)c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C12H16N2O/c1-8(2)14-11-7-5-4-6-10(11)13-12(14)9(3)15/h4-9,15H,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -2.28306  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174034  Sterimol/B1: 2.30113  Sterimol/B2: 2.65851  Sterimol/B3: 4.91655
  Sterimol/B4: 7.22555  Sterimol/L: 11.6537 
 
 Surface and Volume Properties
  Accessible surface: 414.565  Positive charged surface: 256.454  Negative charged surface: 158.11  Volume: 213
  Hydrophobic surface: 289.734  Hydrophilic surface: 124.831
 
 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.