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


NCID-ZINC04634767

 MMsINC code: MMs02392351
Type: Neutral
Formula: C7H12N5+
SMILES:   [NH2+]1Cc2c(nc(nc2N)N)C1C
InChI:   InChI=1/C7H11N5/c1-3-5-4(2-10-3)6(8)12-7(9)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12)/p+1/t3-/m1/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)=-21.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -0.96114  SlogP: -0.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804096  Sterimol/B1: 2.52799  Sterimol/B2: 2.77101  Sterimol/B3: 3.49756
  Sterimol/B4: 6.13953  Sterimol/L: 10.0902 
 
 Surface and Volume Properties
  Accessible surface: 357.58  Positive charged surface: 293.729  Negative charged surface: 63.851  Volume: 159.875
  Hydrophobic surface: 118.703  Hydrophilic surface: 238.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs02392352
NCID-ZINC04634767