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ASINEX-ZINC04343104

 MMsINC code: MMs00326331
Type: Neutral
Formula: C11H13N3O
SMILES:   OC(c1ccc(N)cc1)c1nccn1C
InChI:   InChI=1/C11H13N3O/c1-14-7-6-13-11(14)10(15)8-2-4-9(12)5-3-8/h2-7,10,15H,12H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=47.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -0.97473  SlogP: 1.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151513  Sterimol/B1: 2.04017  Sterimol/B2: 3.3677  Sterimol/B3: 4.12431
  Sterimol/B4: 5.71137  Sterimol/L: 11.9845 
 
 Surface and Volume Properties
  Accessible surface: 411.047  Positive charged surface: 289.373  Negative charged surface: 121.674  Volume: 203.625
  Hydrophobic surface: 280.087  Hydrophilic surface: 130.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.