logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04096882

 MMsINC code: MMs03090161
Type: Neutral
Formula: C14H18N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12+,13+,14+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=95.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -2.21102  SlogP: 0.36014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463154  Sterimol/B1: 3.08232  Sterimol/B2: 3.3739  Sterimol/B3: 3.51943
  Sterimol/B4: 5.29468  Sterimol/L: 14.4458 
 
 Surface and Volume Properties
  Accessible surface: 495.76  Positive charged surface: 335.303  Negative charged surface: 160.457  Volume: 258.875
  Hydrophobic surface: 323.131  Hydrophilic surface: 172.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03090162
PUBCHEM-ZINC04096882