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PUBCHEM-ZINC00501476

 MMsINC code: MMs02693834
Type: Neutral
Formula: C12H12N2O3
SMILES:   O1CC(=O)\C(=C(\Nc2ccccc2N)/C)\C1=O
InChI:   InChI=1/C12H12N2O3/c1-7(11-10(15)6-17-12(11)16)14-9-5-3-2-4-8(9)13/h2-5,14H,6,13H2,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.3789  SlogP: 1.0806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139127  Sterimol/B1: 2.20854  Sterimol/B2: 2.52626  Sterimol/B3: 4.93706
  Sterimol/B4: 5.81883  Sterimol/L: 12.2761 
 
 Surface and Volume Properties
  Accessible surface: 425.256  Positive charged surface: 263.83  Negative charged surface: 161.426  Volume: 213.125
  Hydrophobic surface: 268.042  Hydrophilic surface: 157.214
 
 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.