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ASINEX-ZINC00368693

 MMsINC code: MMs00125231
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)NC)cccc2
InChI:   InChI=1/C12H12N2O3/c1-13-11(16)9-10(15)7-5-3-4-6-8(7)14(2)12(9)17/h3-6,15H,1-2H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.96544  SlogP: 0.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387067  Sterimol/B1: 2.43537  Sterimol/B2: 3.74754  Sterimol/B3: 4.49995
  Sterimol/B4: 5.0382  Sterimol/L: 13.1614 
 
 Surface and Volume Properties
  Accessible surface: 433.839  Positive charged surface: 296.906  Negative charged surface: 136.933  Volume: 213.5
  Hydrophobic surface: 319.826  Hydrophilic surface: 114.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.