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


NCID-ZINC04517572

 MMsINC code: MMs02388889
Type: Ionized
Formula: C10H9N4O7-
SMILES:   O=C(N)CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)/p-1/t7-/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)=68.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.203 g/mol  logS: -3.17857  SlogP: -1.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622104  Sterimol/B1: 2.24536  Sterimol/B2: 2.92424  Sterimol/B3: 3.78463
  Sterimol/B4: 6.69343  Sterimol/L: 13.5374 
 
 Surface and Volume Properties
  Accessible surface: 464.42  Positive charged surface: 168.923  Negative charged surface: 295.497  Volume: 226.5
  Hydrophobic surface: 139.5  Hydrophilic surface: 324.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02388888
NCID-ZINC04517572