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


IBS-ZINC00534713

 MMsINC code: MMs01749013
Type: Neutral
Formula: C15H16N4O
SMILES:   O(C)c1c2c3ncnc(N4CCCC4)c3[nH]c2ccc1
InChI:   InChI=1/C15H16N4O/c1-20-11-6-4-5-10-12(11)13-14(18-10)15(17-9-16-13)19-7-2-3-8-19/h4-6,9,18H,2-3,7-8H2,1H3

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)=93.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.23455  SlogP: 2.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312142  Sterimol/B1: 2.72215  Sterimol/B2: 3.55235  Sterimol/B3: 3.76168
  Sterimol/B4: 6.43674  Sterimol/L: 14.635 
 
 Surface and Volume Properties
  Accessible surface: 493.41  Positive charged surface: 378.193  Negative charged surface: 109.242  Volume: 257
  Hydrophobic surface: 395.505  Hydrophilic surface: 97.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.