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PEAKDALE-ZINC01504490

 MMsINC code: MMs02613748
Type: Neutral
Formula: C11H12N2
SMILES:   n1n(cc(c1)-c1ccc(cc1)C)C
InChI:   InChI=1/C11H12N2/c1-9-3-5-10(6-4-9)11-7-12-13(2)8-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -2.61523  SlogP: 2.75472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120341  Sterimol/B1: 2.51214  Sterimol/B2: 2.5131  Sterimol/B3: 3.3595
  Sterimol/B4: 4.52362  Sterimol/L: 13.3487 
 
 Surface and Volume Properties
  Accessible surface: 392.533  Positive charged surface: 256.585  Negative charged surface: 135.948  Volume: 186.5
  Hydrophobic surface: 355.729  Hydrophilic surface: 36.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.