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TYGER-ZINC01437797

 MMsINC code: MMs03950103
Type: Neutral
Formula: C9H12N2
SMILES:   NC(=N)c1cccc(C)c1C
InChI:   InChI=1/C9H12N2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -2.7856  SlogP: 1.58751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109901  Sterimol/B1: 2.84578  Sterimol/B2: 2.85068  Sterimol/B3: 2.88806
  Sterimol/B4: 5.81361  Sterimol/L: 9.94797 
 
 Surface and Volume Properties
  Accessible surface: 346.749  Positive charged surface: 215.413  Negative charged surface: 131.336  Volume: 160.125
  Hydrophobic surface: 239.631  Hydrophilic surface: 107.118
 
 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


MMs03950104
TYGER-ZINC01437797