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


PUBCHEM-ZINC03101768

 MMsINC code: MMs02993869
Type: Neutral
Formula: C14H15N3O2
SMILES:   OC1(N(C(C)C)C(=O)c2c1cccc2)c1[nH]ccn1
InChI:   InChI=1/C14H15N3O2/c1-9(2)17-12(18)10-5-3-4-6-11(10)14(17,19)13-15-7-8-16-13/h3-9,19H,1-2H3,(H,15,16)/t14-/m0/s1

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)=45.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.2592  SlogP: 1.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20923  Sterimol/B1: 2.80768  Sterimol/B2: 2.89135  Sterimol/B3: 4.48976
  Sterimol/B4: 8.01051  Sterimol/L: 11.8581 
 
 Surface and Volume Properties
  Accessible surface: 459.183  Positive charged surface: 285.19  Negative charged surface: 173.993  Volume: 246.25
  Hydrophobic surface: 317.215  Hydrophilic surface: 141.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.