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


PUBCHEM-ZINC05955072

 MMsINC code: MMs03458870
Type: Ionized
Formula: C10H12N7+
SMILES:   [nH+]1c[nH]cc1CCNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6,8H,1-2H2,(H,11,13)(H,12,14,15,16,17)/p+1/t8-/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)=24.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.255 g/mol  logS: -1.95648  SlogP: -0.78973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077371  Sterimol/B1: 2.31726  Sterimol/B2: 4.06522  Sterimol/B3: 4.62937
  Sterimol/B4: 4.976  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 454.313  Positive charged surface: 384.802  Negative charged surface: 69.5108  Volume: 214.625
  Hydrophobic surface: 180.665  Hydrophilic surface: 273.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03458869
PUBCHEM-ZINC05955072