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PUBCHEM-ZINC00336656

 MMsINC code: MMs02657984
Type: Neutral
Formula: C11H13N3
SMILES:   [nH]1nc(CC)c(-c2ccccc2)c1N
InChI:   InChI=1/C11H13N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=51.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.7946  SlogP: 2.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169321  Sterimol/B1: 2.52241  Sterimol/B2: 2.77213  Sterimol/B3: 3.39756
  Sterimol/B4: 7.5811  Sterimol/L: 10.6512 
 
 Surface and Volume Properties
  Accessible surface: 394.294  Positive charged surface: 256.986  Negative charged surface: 137.309  Volume: 194.75
  Hydrophobic surface: 263.133  Hydrophilic surface: 131.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.