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


PUBCHEM-ZINC01703615

 MMsINC code: MMs02818874
Type: Neutral
Formula: C5H3IN4O
SMILES:   Ic1[nH]c2C=NC(=O)Nc2n1
InChI:   InChI=1/C5H3IN4O/c6-4-8-2-1-7-5(11)10-3(2)9-4/h1H,(H2,7,8,9,10,11)

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)=-14.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.01 g/mol  logS: -2.55431  SlogP: 0.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77222e-07  Sterimol/B1: 2.35685  Sterimol/B2: 2.35915  Sterimol/B3: 2.54621
  Sterimol/B4: 4.92796  Sterimol/L: 11.7474 
 
 Surface and Volume Properties
  Accessible surface: 330.966  Positive charged surface: 142.457  Negative charged surface: 188.509  Volume: 143.25
  Hydrophobic surface: 130.115  Hydrophilic surface: 200.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.