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ASINEX-ZINC04343103

 MMsINC code: MMs00326330
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-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7338 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: 0.150993  Sterimol/B1: 2.13306  Sterimol/B2: 3.57648  Sterimol/B3: 3.91746
  Sterimol/B4: 5.58199  Sterimol/L: 12.0003 
 
 Surface and Volume Properties
  Accessible surface: 409.431  Positive charged surface: 287.548  Negative charged surface: 121.884  Volume: 201.125
  Hydrophobic surface: 278.757  Hydrophilic surface: 130.674
 
 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.