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PUBCHEM-ZINC05116115

 MMsINC code: MMs03203901
Type: Neutral
Formula: C9H10N2
SMILES:   n12c(nc(C)c1C)C=CC=C2
InChI:   InChI=1/C9H10N2/c1-7-8(2)11-6-4-3-5-9(11)10-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.2425  SlogP: 1.99744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268224  Sterimol/B1: 2.51207  Sterimol/B2: 2.51277  Sterimol/B3: 2.89665
  Sterimol/B4: 5.12329  Sterimol/L: 10.5181 
 
 Surface and Volume Properties
  Accessible surface: 342.092  Positive charged surface: 199.296  Negative charged surface: 142.796  Volume: 155.875
  Hydrophobic surface: 318.034  Hydrophilic surface: 24.058
 
 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.