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CHEMDIV-ZINC00265744

 MMsINC code: MMs00848218
Type: Neutral
Formula: C12H12N2
SMILES:   n1ccc(NCc2ccccc2)cc1
InChI:   InChI=1/C12H12N2/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.242 g/mol  logS: -1.6911  SlogP: 2.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986923  Sterimol/B1: 3.49928  Sterimol/B2: 3.61649  Sterimol/B3: 3.62715
  Sterimol/B4: 3.9024  Sterimol/L: 13.4551 
 
 Surface and Volume Properties
  Accessible surface: 409.982  Positive charged surface: 270.045  Negative charged surface: 139.937  Volume: 196.75
  Hydrophobic surface: 375.616  Hydrophilic surface: 34.366
 
 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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Ions/Tautomers related molecules


MMs00848219
CHEMDIV-ZINC00265744