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MDPI-ZINC04261465

 MMsINC code: MMs02184735
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N\CCO)/C)cccc2
InChI:   InChI=1/C14H16N2O3/c1-9(15-7-8-17)12-13(18)10-5-3-4-6-11(10)16(2)14(12)19/h3-6,17-18H,7-8H2,1-2H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.02381  SlogP: 1.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11258  Sterimol/B1: 2.18738  Sterimol/B2: 4.43282  Sterimol/B3: 5.00915
  Sterimol/B4: 6.26757  Sterimol/L: 14.3998 
 
 Surface and Volume Properties
  Accessible surface: 483.684  Positive charged surface: 339.876  Negative charged surface: 143.808  Volume: 248
  Hydrophobic surface: 368.219  Hydrophilic surface: 115.465
 
 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


MMs02184736
MDPI-ZINC04261465