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FDA-ZINC00001859

 MMsINC code: MMs01724910
Type: Neutral
Formula: C14H16N2O4
SMILES:   O=C1NN=C(c2c1c(C)c(C(OCC)=O)c(c2)C)CO
InChI:   InChI=1/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.64569  SlogP: 0.91994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574078  Sterimol/B1: 2.08202  Sterimol/B2: 4.62576  Sterimol/B3: 4.88414
  Sterimol/B4: 5.42284  Sterimol/L: 15.3101 
 
 Surface and Volume Properties
  Accessible surface: 495.487  Positive charged surface: 328.221  Negative charged surface: 167.265  Volume: 254.5
  Hydrophobic surface: 299.84  Hydrophilic surface: 195.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.