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


NCID-ZINC04744294

 MMsINC code: MMs02399897
Type: Neutral
Formula: C13H18N3O3+
SMILES:   OC(=O)c1ccccc1\C=N/NC(=O)C[N+](C)(C)C
InChI:   InChI=1/C13H17N3O3/c1-16(2,3)9-12(17)15-14-8-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H-,15,17,18,19)/p+1/b14-8-

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)=141.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -1.50716  SlogP: 0.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577954  Sterimol/B1: 2.03144  Sterimol/B2: 4.08609  Sterimol/B3: 4.60117
  Sterimol/B4: 4.82287  Sterimol/L: 14.8185 
 
 Surface and Volume Properties
  Accessible surface: 487.629  Positive charged surface: 364.322  Negative charged surface: 123.308  Volume: 253.875
  Hydrophobic surface: 288.751  Hydrophilic surface: 198.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs02399898
NCID-ZINC04744294