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


IBS-ZINC01245865

 MMsINC code: MMs01763644
Type: Neutral
Formula: C19H17N5O5
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1ncccc1)CC(OC)=O
InChI:   InChI=1/C19H17N5O5/c1-29-16(26)11-24-14-8-3-2-6-12(14)17(19(24)28)23-22-15(25)10-21-18(27)13-7-4-5-9-20-13/h2-9H,10-11H2,1H3,(H,21,27)(H,22,25)/b23-17-

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)=129.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -3.55741  SlogP: -0.1485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195841  Sterimol/B1: 2.17586  Sterimol/B2: 2.25971  Sterimol/B3: 4.52764
  Sterimol/B4: 9.9355  Sterimol/L: 20.1633 
 
 Surface and Volume Properties
  Accessible surface: 685.12  Positive charged surface: 439.84  Negative charged surface: 245.28  Volume: 352.375
  Hydrophobic surface: 472.905  Hydrophilic surface: 212.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.