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


MAYBRIDGE-ZINC04321693

 MMsINC code: MMs02165247
Type: Neutral
Formula: C15H19N3O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C15H19N3O7/c1-8(19)16-13-4-5-18(15(22)17-13)14-6-11(24-10(3)21)12(25-14)7-23-9(2)20/h4-5,11-12,14H,6-7H2,1-3H3,(H,16,17,19,22)/t11-,12+,14+/m0/s1

Download   format file 
Drug Similarity  |  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)=43.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.331 g/mol  logS: -2.00154  SlogP: 0.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117523  Sterimol/B1: 2.36928  Sterimol/B2: 6.21539  Sterimol/B3: 6.23566
  Sterimol/B4: 6.96897  Sterimol/L: 15.8503 
 
 Surface and Volume Properties
  Accessible surface: 623.166  Positive charged surface: 385.688  Negative charged surface: 237.478  Volume: 310.375
  Hydrophobic surface: 427.06  Hydrophilic surface: 196.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.