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KEYORGANICS-ZINC03125686

MMsINC code: MMs02112863

Type: Neutral
Formula: C12H12N2O3
SMILES:   OC1CC2N(C1)C(=O)N(C2=O)c1ccccc1
InChI:   InChI=1/C12H12N2O3/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.90043  SlogP: 0.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03918  Sterimol/B1: 2.91945  Sterimol/B2: 3.41574  Sterimol/B3: 3.87473
  Sterimol/B4: 4.11034  Sterimol/L: 14.0335 
 
 Surface and Volume Properties
  Accessible surface: 419.757  Positive charged surface: 260.566  Negative charged surface: 159.191  Volume: 209.625
  Hydrophobic surface: 300.751  Hydrophilic surface: 119.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.