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


CHEMBRIDGE-ZINC00470488

 MMsINC code: MMs00626652
Type: Ionized
Formula: C11H16N5O2+
SMILES:   O(C(=O)c1ccc(NC(NC(=[NH2+])N)=N)cc1)CC
InChI:   InChI=1/C11H15N5O2/c1-2-18-9(17)7-3-5-8(6-4-7)15-11(14)16-10(12)13/h3-6H,2H2,1H3,(H6,12,13,14,15,16)/p+1

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)=-81.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.282 g/mol  logS: -2.84878  SlogP: -1.12663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199603  Sterimol/B1: 2.4884  Sterimol/B2: 3.01559  Sterimol/B3: 3.18322
  Sterimol/B4: 4.65233  Sterimol/L: 17.9283 
 
 Surface and Volume Properties
  Accessible surface: 506.155  Positive charged surface: 357.417  Negative charged surface: 148.738  Volume: 238.875
  Hydrophobic surface: 239.308  Hydrophilic surface: 266.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:  
   
Parent related molecule:


MMs00626651
CHEMBRIDGE-ZINC00470488