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


AURORAFEINCHEMIE-ZINC00134525

 MMsINC code: MMs00445935
Type: Ionized
Formula: C9H12N3O2+
SMILES:   O=C1N(CCc2[nH+]c[nH]c2)C(=O)CC1
InChI:   InChI=1/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6H,1-4H2,(H,10,11)/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)=-4.10321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -0.51923  SlogP: -0.47973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451925  Sterimol/B1: 2.61258  Sterimol/B2: 2.89627  Sterimol/B3: 2.95614
  Sterimol/B4: 5.1076  Sterimol/L: 12.3571 
 
 Surface and Volume Properties
  Accessible surface: 399.782  Positive charged surface: 311.943  Negative charged surface: 87.8392  Volume: 181.75
  Hydrophobic surface: 208.737  Hydrophilic surface: 191.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00445934
AURORAFEINCHEMIE-ZINC00134525