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PUBCHEM-ZINC02839245

MMsINC code: MMs02934825

Type: Neutral
Formula: C10H12N2O
SMILES:   O=C(NNC(=C)c1ccccc1)C
InChI:   InChI=1/C10H12N2O/c1-8(11-12-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1H2,2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.79744  SlogP: 1.298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00626429  Sterimol/B1: 2.09899  Sterimol/B2: 2.51212  Sterimol/B3: 3.89601
  Sterimol/B4: 4.41505  Sterimol/L: 13.4635 
 
 Surface and Volume Properties
  Accessible surface: 397.488  Positive charged surface: 206.361  Negative charged surface: 191.127  Volume: 181.625
  Hydrophobic surface: 295.935  Hydrophilic surface: 101.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.