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CHEMDIV-ZINC00083340

 MMsINC code: MMs00831390
Type: Neutral
Formula: C11H12N2O3
SMILES:   O=C1N(CC(=O)N)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C11H12N2O3/c12-7(14)4-13-10(15)8-5-1-2-6(3-5)9(8)11(13)16/h1-2,5-6,8-9H,3-4H2,(H2,12,14)/t5-,6+,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -0.81647  SlogP: -0.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188479  Sterimol/B1: 2.47995  Sterimol/B2: 3.59853  Sterimol/B3: 4.38682
  Sterimol/B4: 4.76929  Sterimol/L: 11.8571 
 
 Surface and Volume Properties
  Accessible surface: 389.438  Positive charged surface: 257.117  Negative charged surface: 132.321  Volume: 198
  Hydrophobic surface: 184.703  Hydrophilic surface: 204.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.