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ACROSORGANICS-ZINC00016827

 MMsINC code: MMs00002778
Type: Tautomer
Formula: C13H14N2
SMILES:   n1c2c(CCCC2)c(N)c2c1cccc2
InChI:   InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -2.78311  SlogP: 2.69574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351324  Sterimol/B1: 2.94393  Sterimol/B2: 2.96019  Sterimol/B3: 4.20353
  Sterimol/B4: 4.59445  Sterimol/L: 12.1167 
 
 Surface and Volume Properties
  Accessible surface: 400.391  Positive charged surface: 266.034  Negative charged surface: 128.821  Volume: 204.25
  Hydrophobic surface: 341  Hydrophilic surface: 59.391
 
 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:


MMs00002777
ACROSORGANICS-ZINC00016827