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


CHEMBRIDGE-ZINC04131821

 MMsINC code: MMs00762577
Type: Neutral
Formula: C18H19N5O3
SMILES:   o1nc2c(n1)c(N1CCCCC1)cc(NCc1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C18H19N5O3/c24-23(25)18-14(19-12-13-7-3-1-4-8-13)11-15(16-17(18)21-26-20-16)22-9-5-2-6-10-22/h1,3-4,7-8,11,19H,2,5-6,9-10,12H2

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)=173.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -4.87568  SlogP: 3.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992464  Sterimol/B1: 3.07967  Sterimol/B2: 3.61676  Sterimol/B3: 3.62882
  Sterimol/B4: 8.00444  Sterimol/L: 15.3662 
 
 Surface and Volume Properties
  Accessible surface: 599.97  Positive charged surface: 346.214  Negative charged surface: 253.756  Volume: 320.5
  Hydrophobic surface: 409.451  Hydrophilic surface: 190.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.