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PUBCHEM-ZINC01016430

MMsINC code: MMs02757334

Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C1N(NC(=O)c2c1cccc2)C(C)(C)C
InChI:   InChI=1/C12H14N2O2/c1-12(2,3)14-11(16)9-7-5-4-6-8(9)10(15)13-14/h4-7H,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.81354  SlogP: 1.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086749  Sterimol/B1: 2.37531  Sterimol/B2: 3.11404  Sterimol/B3: 4.87392
  Sterimol/B4: 5.73483  Sterimol/L: 12.3574 
 
 Surface and Volume Properties
  Accessible surface: 410.624  Positive charged surface: 239.83  Negative charged surface: 170.794  Volume: 211.75
  Hydrophobic surface: 284.041  Hydrophilic surface: 126.583
 
 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.