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PUBCHEM-ZINC00397394

 MMsINC code: MMs02674100
Type: Neutral
Formula: C8H11NO
SMILES:   OC(C)(C)c1ccncc1
InChI:   InChI=1/C8H11NO/c1-8(2,10)7-3-5-9-6-4-7/h3-6,10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.55218  SlogP: 1.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198514  Sterimol/B1: 2.47935  Sterimol/B2: 2.6016  Sterimol/B3: 4.08511
  Sterimol/B4: 4.72973  Sterimol/L: 9.25861 
 
 Surface and Volume Properties
  Accessible surface: 325.377  Positive charged surface: 234.18  Negative charged surface: 91.1973  Volume: 144.75
  Hydrophobic surface: 235.622  Hydrophilic surface: 89.755
 
 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.