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


CHEMBRIDGE-ZINC00618331

 MMsINC code: MMs00635265
Type: Neutral
Formula: C15H17N3O3
SMILES:   o1nc(nc1CCC1CCCC1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H17N3O3/c19-18(20)13-7-3-6-12(10-13)15-16-14(21-17-15)9-8-11-4-1-2-5-11/h3,6-7,10-11H,1-2,4-5,8-9H2

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)=73.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -6.81026  SlogP: 3.76757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405039  Sterimol/B1: 2.56271  Sterimol/B2: 3.29279  Sterimol/B3: 3.4845
  Sterimol/B4: 5.98053  Sterimol/L: 17.9421 
 
 Surface and Volume Properties
  Accessible surface: 538.31  Positive charged surface: 313.011  Negative charged surface: 225.298  Volume: 270.625
  Hydrophobic surface: 408.326  Hydrophilic surface: 129.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.