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


CHEMDIV-ZINC06767767

 MMsINC code: MMs01017371
Type: Ionized
Formula: C11H14N3O2-
SMILES:   O=C([O-])c1cnc(nc1CC)N1CCCC1
InChI:   InChI=1/C11H15N3O2/c1-2-9-8(10(15)16)7-12-11(13-9)14-5-3-4-6-14/h7H,2-6H2,1H3,(H,15,16)/p-1

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)=-0.301711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -2.11428  SlogP: 0.00267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550094  Sterimol/B1: 2.22346  Sterimol/B2: 2.35309  Sterimol/B3: 3.53973
  Sterimol/B4: 6.39979  Sterimol/L: 12.7773 
 
 Surface and Volume Properties
  Accessible surface: 433.336  Positive charged surface: 317.254  Negative charged surface: 116.082  Volume: 212.125
  Hydrophobic surface: 305.018  Hydrophilic surface: 128.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01017370
CHEMDIV-ZINC06767767