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TYGER-ZINC01442731

 MMsINC code: MMs03950161
Type: Neutral
Formula: C12H12N2
SMILES:   NC(=N)c1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C12H12N2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H3,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.242 g/mol  logS: -4.18956  SlogP: 2.43229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683769  Sterimol/B1: 2.70503  Sterimol/B2: 3.14064  Sterimol/B3: 3.44356
  Sterimol/B4: 6.34829  Sterimol/L: 10.69 
 
 Surface and Volume Properties
  Accessible surface: 390.025  Positive charged surface: 225.162  Negative charged surface: 154.825  Volume: 190.625
  Hydrophobic surface: 281.086  Hydrophilic surface: 108.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03950162
TYGER-ZINC01442731