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PEAKDALE-ZINC01504497

 MMsINC code: MMs02613750
Type: Neutral
Formula: C10H10N2
SMILES:   [nH]1ncc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C10H10N2/c1-8-2-4-9(5-3-8)10-6-11-12-7-10/h2-7H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.72122  SlogP: 2.38512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910206  Sterimol/B1: 2.10265  Sterimol/B2: 2.51229  Sterimol/B3: 3.54907
  Sterimol/B4: 3.90282  Sterimol/L: 11.9536 
 
 Surface and Volume Properties
  Accessible surface: 357.14  Positive charged surface: 206.823  Negative charged surface: 150.318  Volume: 165.5
  Hydrophobic surface: 271.129  Hydrophilic surface: 86.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.