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


AURORAFEINCHEMIE-ZINC06732270

 MMsINC code: MMs00480349
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1cccnc1N1CCCC1c1ccncc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-3-1-7-17-14(12)18-10-2-4-13(18)11-5-8-16-9-6-11/h1,3,5-9,13H,2,4,10H2,(H,19,20)/t13-/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)=112.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.39695  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42581  Sterimol/B1: 2.88026  Sterimol/B2: 4.16403  Sterimol/B3: 5.52426
  Sterimol/B4: 5.66719  Sterimol/L: 11.1126 
 
 Surface and Volume Properties
  Accessible surface: 475.84  Positive charged surface: 359.557  Negative charged surface: 116.283  Volume: 255.125
  Hydrophobic surface: 378.493  Hydrophilic surface: 97.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480350
AURORAFEINCHEMIE-ZINC06732270