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


PUBCHEM-ZINC03129771

 MMsINC code: MMs02998152
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=[N+]([O-])c1c(C)c(cc([N+](=O)[O-])c1C)C
InChI:   InChI=1/C9H10N2O4/c1-5-4-8(10(12)13)7(3)9(6(5)2)11(14)15/h4H,1-3H3

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)=82.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -3.7602  SlogP: 2.42826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636526  Sterimol/B1: 2.7943  Sterimol/B2: 2.93514  Sterimol/B3: 3.38848
  Sterimol/B4: 6.43676  Sterimol/L: 9.93058 
 
 Surface and Volume Properties
  Accessible surface: 380.083  Positive charged surface: 155.052  Negative charged surface: 225.031  Volume: 180.625
  Hydrophobic surface: 238.554  Hydrophilic surface: 141.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.