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


NCID-ZINC05045861

 MMsINC code: MMs02431346
Type: Neutral
Formula: C4H7N3O3
SMILES:   O1N(C(=O)N)C(=O)C(N)C1
InChI:   InChI=1/C4H7N3O3/c5-2-1-10-7(3(2)8)4(6)9/h2H,1,5H2,(H2,6,9)/t2-/m0/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)=28.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.118 g/mol  logS: -0.0864  SlogP: -1.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133443  Sterimol/B1: 2.11016  Sterimol/B2: 2.48733  Sterimol/B3: 3.30763
  Sterimol/B4: 5.20024  Sterimol/L: 9.56239 
 
 Surface and Volume Properties
  Accessible surface: 299.921  Positive charged surface: 207.15  Negative charged surface: 92.7711  Volume: 116
  Hydrophobic surface: 78.2795  Hydrophilic surface: 221.6415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.