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PUBCHEM-ZINC00036680

 MMsINC code: MMs02628263
Type: Neutral
Formula: C10H12N2O2
SMILES:   O=C(N)c1cc(NC(=O)CC)ccc1
InChI:   InChI=1/C10H12N2O2/c1-2-9(13)12-8-5-3-4-7(6-8)10(11)14/h3-6H,2H2,1H3,(H2,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.04822  SlogP: 1.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024791  Sterimol/B1: 2.56252  Sterimol/B2: 3.13735  Sterimol/B3: 3.31168
  Sterimol/B4: 5.67475  Sterimol/L: 12.847 
 
 Surface and Volume Properties
  Accessible surface: 405.177  Positive charged surface: 257.846  Negative charged surface: 147.331  Volume: 184.125
  Hydrophobic surface: 236.791  Hydrophilic surface: 168.386
 
 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.