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


PUBCHEM-ZINC03871731

 MMsINC code: MMs03080664
Type: Ionized
Formula: C17H18N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)Cc1[nH]c2cc(ccc2n1)C(=[NH2+])N
InChI:   InChI=1/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

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)=24.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -4.54783  SlogP: -2.04123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724092  Sterimol/B1: 3.04927  Sterimol/B2: 3.65401  Sterimol/B3: 5.33343
  Sterimol/B4: 6.1562  Sterimol/L: 18.861 
 
 Surface and Volume Properties
  Accessible surface: 609.306  Positive charged surface: 433.613  Negative charged surface: 175.693  Volume: 315.625
  Hydrophobic surface: 269.436  Hydrophilic surface: 339.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03080663
PUBCHEM-ZINC03871731