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APOLLO-ZINC01691307

 MMsINC code: MMs00049819
Type: Neutral
Formula: C10H10N2
SMILES:   n1c2cc(C)c(cc2ncc1)C
InChI:   InChI=1/C10H10N2/c1-7-5-9-10(6-8(7)2)12-4-3-11-9/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -1.63192  SlogP: 2.24664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223957  Sterimol/B1: 2.10205  Sterimol/B2: 2.51213  Sterimol/B3: 2.52277
  Sterimol/B4: 5.40091  Sterimol/L: 10.661 
 
 Surface and Volume Properties
  Accessible surface: 350.946  Positive charged surface: 240.528  Negative charged surface: 110.418  Volume: 162.125
  Hydrophobic surface: 306.796  Hydrophilic surface: 44.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00049820
APOLLO-ZINC01691307