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


NCID-ZINC01685313

 MMsINC code: MMs02318494
Type: Ionized
Formula: C10H13N2O2+
SMILES:   O(Cc1ccccc1)C(=O)CC(=[NH2+])N
InChI:   InChI=1/C10H12N2O2/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12)/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)=9.77927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -2.10346  SlogP: -0.4974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045415  Sterimol/B1: 2.97787  Sterimol/B2: 3.47912  Sterimol/B3: 3.84315
  Sterimol/B4: 3.97695  Sterimol/L: 13.9783 
 
 Surface and Volume Properties
  Accessible surface: 431.595  Positive charged surface: 292.255  Negative charged surface: 139.341  Volume: 192.625
  Hydrophobic surface: 264.849  Hydrophilic surface: 166.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02318493
NCID-ZINC01685313