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


ASINEX-ZINC04029448

 MMsINC code: MMs00297482
Type: Ionized
Formula: C8H10N5O5-
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)NCC(=O)[O-]
InChI:   InChI=1/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/p-1/t5-,6+/m0/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)=-20.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.198 g/mol  logS: -0.00013  SlogP: -4.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08346  Sterimol/B1: 2.6014  Sterimol/B2: 3.91025  Sterimol/B3: 4.06107
  Sterimol/B4: 4.13205  Sterimol/L: 14.498 
 
 Surface and Volume Properties
  Accessible surface: 440.834  Positive charged surface: 268.446  Negative charged surface: 172.387  Volume: 203.125
  Hydrophobic surface: 104.214  Hydrophilic surface: 336.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00297481
ASINEX-ZINC04029448