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MDPI-ZINC03091263

 MMsINC code: MMs02176374
Type: Neutral
Formula: C11H12N2
SMILES:   [nH]1nc(C)c(-c2ccccc2)c1C
InChI:   InChI=1/C11H12N2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -2.87408  SlogP: 2.69354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172779  Sterimol/B1: 2.01348  Sterimol/B2: 2.81972  Sterimol/B3: 3.67383
  Sterimol/B4: 7.07584  Sterimol/L: 11.0714 
 
 Surface and Volume Properties
  Accessible surface: 381.71  Positive charged surface: 233.937  Negative charged surface: 147.773  Volume: 185.625
  Hydrophobic surface: 316.772  Hydrophilic surface: 64.938
 
 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.