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


NCID-ZINC01605381

 MMsINC code: MMs02257598
Type: Neutral
Formula: C7H7N3O2
SMILES:   O=C(N)c1cc(cnc1)C(=O)N
InChI:   InChI=1/C7H7N3O2/c8-6(11)4-1-5(7(9)12)3-10-2-4/h1-3H,(H2,8,11)(H2,9,12)

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)=30.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.152 g/mol  logS: -0.63098  SlogP: -0.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.36681e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09799  Sterimol/B3: 2.9513
  Sterimol/B4: 4.62031  Sterimol/L: 11.6121 
 
 Surface and Volume Properties
  Accessible surface: 322.766  Positive charged surface: 211.018  Negative charged surface: 111.748  Volume: 142.75
  Hydrophobic surface: 103.81  Hydrophilic surface: 218.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.