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CHEMBRIDGE-ZINC02132299

 MMsINC code: MMs00702900
Type: Tautomer
Formula: C13H10N2
SMILES:   n1c-2c(ccc1)C(c1c-2cccc1)C=N
InChI:   InChI=1/C13H10N2/c14-8-12-9-4-1-2-5-10(9)13-11(12)6-3-7-15-13/h1-8,12,14H/b14-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.237 g/mol  logS: -2.78722  SlogP: 2.84347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050777  Sterimol/B1: 2.84838  Sterimol/B2: 2.96967  Sterimol/B3: 3.08794
  Sterimol/B4: 7.08373  Sterimol/L: 11.9745 
 
 Surface and Volume Properties
  Accessible surface: 398.888  Positive charged surface: 246.233  Negative charged surface: 147.379  Volume: 195.875
  Hydrophobic surface: 317.89  Hydrophilic surface: 80.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00702899
CHEMBRIDGE-ZINC02132299