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


NCID-ZINC04878849

 MMsINC code: MMs02411715
Type: Neutral
Formula: C9H7N5O5
SMILES:   O=C1NC2=C(N=C1CC(=O)C(O)=O)N=C(NC2=O)N
InChI:   InChI=1/C9H7N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1H2,(H,12,16)(H,18,19)(H3,10,11,13,14,17)

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)=31.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.185 g/mol  logS: -1.99076  SlogP: -2.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058917  Sterimol/B1: 2.3748  Sterimol/B2: 2.37531  Sterimol/B3: 4.15468
  Sterimol/B4: 5.46001  Sterimol/L: 13.1184 
 
 Surface and Volume Properties
  Accessible surface: 423.759  Positive charged surface: 259.175  Negative charged surface: 164.585  Volume: 202.5
  Hydrophobic surface: 41.0519  Hydrophilic surface: 382.7071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02411716
NCID-ZINC04878849