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


NCID-ZINC04974805

 MMsINC code: MMs02422854
Type: Neutral
Formula: C9H11N5O4
SMILES:   O=C1N(C)C(=O)N(C)C(N(CC#N)C)=C1[N+](=O)[O-]
InChI:   InChI=1/C9H11N5O4/c1-11(5-4-10)7-6(14(17)18)8(15)13(3)9(16)12(7)2/h5H2,1-3H3

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)=47.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.218 g/mol  logS: -1.65735  SlogP: -0.588616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159065  Sterimol/B1: 2.28352  Sterimol/B2: 3.38792  Sterimol/B3: 3.95056
  Sterimol/B4: 7.68704  Sterimol/L: 11.0903 
 
 Surface and Volume Properties
  Accessible surface: 410.308  Positive charged surface: 271.273  Negative charged surface: 139.035  Volume: 213
  Hydrophobic surface: 208.866  Hydrophilic surface: 201.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.