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ACROSORGANICS-ZINC03873975

 MMsINC code: MMs00016197
Type: Neutral
Formula: C12H11N3
SMILES:   N(=Nc1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+

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Potential Energy
Epot(MMFF94)=55.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -2.99856  SlogP: 3.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.44128e-07  Sterimol/B1: 2.09965  Sterimol/B2: 2.10105  Sterimol/B3: 3.72575
  Sterimol/B4: 4.0111  Sterimol/L: 14.8554 
 
 Surface and Volume Properties
  Accessible surface: 429.046  Positive charged surface: 238.492  Negative charged surface: 190.554  Volume: 201.875
  Hydrophobic surface: 369.218  Hydrophilic surface: 59.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00016198
ACROSORGANICS-ZINC03873975