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ACROSORGANICS-ZINC03860158

 MMsINC code: MMs00015285
Type: Tautomer
Formula: C13H10N2
SMILES:   n1c2c(cccc2)c(N)c2c1cccc2
InChI:   InChI=1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.237 g/mol  logS: -3.54098  SlogP: 2.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04526e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 4.12063
  Sterimol/B4: 4.6318  Sterimol/L: 12.0691 
 
 Surface and Volume Properties
  Accessible surface: 388.069  Positive charged surface: 207.202  Negative charged surface: 169.796  Volume: 192.25
  Hydrophobic surface: 318.481  Hydrophilic surface: 69.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00015284
ACROSORGANICS-ZINC03860158