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OAKWOOD-ZINC02383122

 MMsINC code: MMs02543504
Type: Tautomer
Formula: C11H10N2
SMILES:   n1cc(ccc1N)-c1ccccc1
InChI:   InChI=1/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.215 g/mol  logS: -2.58526  SlogP: 2.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.70316e-07  Sterimol/B1: 2.09981  Sterimol/B2: 2.10031  Sterimol/B3: 3.61391
  Sterimol/B4: 3.7317  Sterimol/L: 12.868 
 
 Surface and Volume Properties
  Accessible surface: 370.311  Positive charged surface: 209.941  Negative charged surface: 149.298  Volume: 175.875
  Hydrophobic surface: 280.981  Hydrophilic surface: 89.33
 
 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:


MMs02543503
OAKWOOD-ZINC02383122