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


NCID-ZINC01757055

 MMsINC code: MMs02365211
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C1c2c(CC1C)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C10H9NO3/c1-6-5-8-7(10(6)12)3-2-4-9(8)11(13)14/h2-4,6H,5H2,1H3/t6-/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)=52.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.74758  SlogP: 1.96967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721358  Sterimol/B1: 2.44897  Sterimol/B2: 3.58001  Sterimol/B3: 4.63503
  Sterimol/B4: 4.69828  Sterimol/L: 10.5052 
 
 Surface and Volume Properties
  Accessible surface: 361.854  Positive charged surface: 180.74  Negative charged surface: 181.114  Volume: 170.375
  Hydrophobic surface: 228.447  Hydrophilic surface: 133.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.