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


PUBCHEM-ZINC03159745

 MMsINC code: MMs03003107
Type: Ionized
Formula: C12H18N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cccnc1
InChI:   InChI=1/C12H17N3O2/c16-12(11-2-1-3-13-10-11)14-4-5-15-6-8-17-9-7-15/h1-3,10H,4-9H2,(H,14,16)/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)=66.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -0.43785  SlogP: -1.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551777  Sterimol/B1: 2.75428  Sterimol/B2: 3.07874  Sterimol/B3: 4.18145
  Sterimol/B4: 4.49702  Sterimol/L: 15.3588 
 
 Surface and Volume Properties
  Accessible surface: 471.67  Positive charged surface: 384.486  Negative charged surface: 87.1841  Volume: 237.875
  Hydrophobic surface: 373.289  Hydrophilic surface: 98.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03003106
PUBCHEM-ZINC03159745