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


IBS-ZINC06645441

 MMsINC code: MMs01958862
Type: Neutral
Formula: C14H18N4O
SMILES:   O=C(NCCc1nc[nH]c1)C(N)Cc1ccccc1
InChI:   InChI=1/C14H18N4O/c15-13(8-11-4-2-1-3-5-11)14(19)17-7-6-12-9-16-10-18-12/h1-5,9-10,13H,6-8,15H2,(H,16,18)(H,17,19)/t13-/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)=55.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -1.87035  SlogP: 0.63834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330844  Sterimol/B1: 3.02115  Sterimol/B2: 3.34309  Sterimol/B3: 3.4376
  Sterimol/B4: 4.98642  Sterimol/L: 17.5688 
 
 Surface and Volume Properties
  Accessible surface: 523.607  Positive charged surface: 357.696  Negative charged surface: 165.911  Volume: 257.75
  Hydrophobic surface: 370.814  Hydrophilic surface: 152.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01958863
IBS-ZINC06645441