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


PUBCHEM-ZINC02047502

 MMsINC code: MMs02865414
Type: Neutral
Formula: C9H11IN2O
SMILES:   Ic1ccc(cc1)CC(N)C(=O)N
InChI:   InChI=1/C9H11IN2O/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H2,12,13)/t8-/m0/s1

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)=45.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.104 g/mol  logS: -2.38135  SlogP: 0.64627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067073  Sterimol/B1: 2.49134  Sterimol/B2: 2.56018  Sterimol/B3: 3.52243
  Sterimol/B4: 4.8627  Sterimol/L: 13.722 
 
 Surface and Volume Properties
  Accessible surface: 408.266  Positive charged surface: 192.039  Negative charged surface: 216.227  Volume: 198
  Hydrophobic surface: 262.566  Hydrophilic surface: 145.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02865415
PUBCHEM-ZINC02047502