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


PUBCHEM-ZINC00002307

 MMsINC code: MMs02625597
Type: Ionized
Formula: C12H18N3O+
SMILES:   OC(C[NH2+]C(C)C)c1cc(C#N)c(N)cc1
InChI:   InChI=1/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3/p+1/t12-/m1/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)=53.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -1.62468  SlogP: 0.241184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072026  Sterimol/B1: 2.97216  Sterimol/B2: 4.03864  Sterimol/B3: 4.15785
  Sterimol/B4: 4.59478  Sterimol/L: 14.3908 
 
 Surface and Volume Properties
  Accessible surface: 472.445  Positive charged surface: 326.271  Negative charged surface: 146.174  Volume: 233.875
  Hydrophobic surface: 251.464  Hydrophilic surface: 220.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02625596
PUBCHEM-ZINC00002307