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PUBCHEM-ZINC03715933

 MMsINC code: MMs03055243
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(N)cc1-c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H15N3/c1-7-4-8(2)12(9(3)5-7)10-6-11(13)15-14-10/h4-6H,1-3H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=36.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.67  SlogP: 2.58416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651634  Sterimol/B1: 2.57429  Sterimol/B2: 3.34514  Sterimol/B3: 4.25112
  Sterimol/B4: 5.15464  Sterimol/L: 13.2423 
 
 Surface and Volume Properties
  Accessible surface: 423.649  Positive charged surface: 276.395  Negative charged surface: 147.254  Volume: 209.25
  Hydrophobic surface: 292.543  Hydrophilic surface: 131.106
 
 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.