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


IBS-ZINC04315709

 MMsINC code: MMs01884520
Type: Neutral
Formula: C16H15N5O3
SMILES:   Oc1nn2c(N=C(C=C2C)C)c1N=Nc1ccccc1C(OC)=O
InChI:   InChI=1/C16H15N5O3/c1-9-8-10(2)21-14(17-9)13(15(22)20-21)19-18-12-7-5-4-6-11(12)16(23)24-3/h4-8H,1-3H3,(H,20,22)/b19-18+

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)=98.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.328 g/mol  logS: -3.4406  SlogP: 3.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00818679  Sterimol/B1: 2.45419  Sterimol/B2: 2.51686  Sterimol/B3: 3.2664
  Sterimol/B4: 7.31597  Sterimol/L: 15.647 
 
 Surface and Volume Properties
  Accessible surface: 580.594  Positive charged surface: 377.427  Negative charged surface: 203.167  Volume: 296.375
  Hydrophobic surface: 476.079  Hydrophilic surface: 104.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.