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ASINEX-ZINC00183440

MMsINC code: MMs00087022

Type: Neutral
Formula: C12H12N2O4
SMILES:   O=C1N(CCOC(=O)C)C(=O)c2c1cc(N)cc2
InChI:   InChI=1/C12H12N2O4/c1-7(15)18-5-4-14-11(16)9-3-2-8(13)6-10(9)12(14)17/h2-3,6H,4-5,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.07114  SlogP: 0.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925986  Sterimol/B1: 1.969  Sterimol/B2: 2.64523  Sterimol/B3: 4.23094
  Sterimol/B4: 7.08425  Sterimol/L: 12.9283 
 
 Surface and Volume Properties
  Accessible surface: 459.436  Positive charged surface: 289.913  Negative charged surface: 169.523  Volume: 222
  Hydrophobic surface: 289.453  Hydrophilic surface: 169.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.