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MDPI-ZINC03848367

 MMsINC code: MMs02181740
Type: Neutral
Formula: C12H11N3
SMILES:   [nH]1nc(C)c(-c2ccc(cc2)C#N)c1C
InChI:   InChI=1/C12H11N3/c1-8-12(9(2)15-14-8)11-5-3-10(7-13)4-6-11/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=45.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -3.22501  SlogP: 2.56522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134448  Sterimol/B1: 2.01209  Sterimol/B2: 2.81882  Sterimol/B3: 3.67963
  Sterimol/B4: 7.06248  Sterimol/L: 12.9992 
 
 Surface and Volume Properties
  Accessible surface: 413.546  Positive charged surface: 239.665  Negative charged surface: 173.881  Volume: 204.25
  Hydrophobic surface: 270.068  Hydrophilic surface: 143.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.