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PUBCHEM-ZINC03124730

 MMsINC code: MMs02997529
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(C(CO)(C)C)c1ccncc1
InChI:   InChI=1/C10H15NO2/c1-10(2,7-12)9(13)8-3-5-11-6-4-8/h3-6,9,12-13H,7H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.30053  SlogP: 1.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184365  Sterimol/B1: 2.33198  Sterimol/B2: 2.48626  Sterimol/B3: 4.42027
  Sterimol/B4: 4.97515  Sterimol/L: 11.4082 
 
 Surface and Volume Properties
  Accessible surface: 371.565  Positive charged surface: 273.839  Negative charged surface: 97.7259  Volume: 184.5
  Hydrophobic surface: 247.286  Hydrophilic surface: 124.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.