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CHEMBLOCK-ZINC00086156

 MMsINC code: MMs00495392
Type: Neutral
Formula: C10H12N2O
SMILES:   OC(C)(C)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C10H12N2O/c1-10(2,13)8-7-12-6-4-3-5-9(12)11-8/h3-7,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.19408  SlogP: 1.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649233  Sterimol/B1: 2.62581  Sterimol/B2: 3.13131  Sterimol/B3: 3.47921
  Sterimol/B4: 5.24074  Sterimol/L: 11.5131 
 
 Surface and Volume Properties
  Accessible surface: 380.324  Positive charged surface: 230.1  Negative charged surface: 150.223  Volume: 177.125
  Hydrophobic surface: 281.764  Hydrophilic surface: 98.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.