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


PUBCHEM-ZINC01568605

 MMsINC code: MMs02814773
Type: Neutral
Formula: C7H11N3O4
SMILES:   OC(CCn1ccnc1[N+](=O)[O-])CO
InChI:   InChI=1/C7H11N3O4/c11-5-6(12)1-3-9-4-2-8-7(9)10(13)14/h2,4,6,11-12H,1,3,5H2/t6-/m1/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)=51.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: -1.07177  SlogP: -0.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926285  Sterimol/B1: 2.34489  Sterimol/B2: 2.85058  Sterimol/B3: 3.54448
  Sterimol/B4: 5.87217  Sterimol/L: 12.3638 
 
 Surface and Volume Properties
  Accessible surface: 384.411  Positive charged surface: 244.229  Negative charged surface: 140.182  Volume: 173.75
  Hydrophobic surface: 181.526  Hydrophilic surface: 202.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.