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ASINEX-ZINC00814632

 MMsINC code: MMs00177772
Type: Neutral
Formula: C12H12N2O3
SMILES:   Oc1c(cc(cc1C)\C=C/1\NC(=O)NC\1=O)C
InChI:   InChI=1/C12H12N2O3/c1-6-3-8(4-7(2)10(6)15)5-9-11(16)14-12(17)13-9/h3-5,15H,1-2H3,(H2,13,14,16,17)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.43874  SlogP: 1.18934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561431  Sterimol/B1: 2.3663  Sterimol/B2: 2.40141  Sterimol/B3: 3.25816
  Sterimol/B4: 6.54848  Sterimol/L: 13.1836 
 
 Surface and Volume Properties
  Accessible surface: 429.206  Positive charged surface: 270.16  Negative charged surface: 159.046  Volume: 212.25
  Hydrophobic surface: 243.153  Hydrophilic surface: 186.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.