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


CHEMBLOCK-ZINC00139965

 MMsINC code: MMs00501303
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C(N)C(NC(=O)C)C#N
InChI:   InChI=1/C5H7N3O2/c1-3(9)8-4(2-6)5(7)10/h4H,1H3,(H2,7,10)(H,8,9)/t4-/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)=19.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.4264  SlogP: -1.50002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851309  Sterimol/B1: 2.93677  Sterimol/B2: 3.199  Sterimol/B3: 3.27737
  Sterimol/B4: 4.64764  Sterimol/L: 10.3858 
 
 Surface and Volume Properties
  Accessible surface: 316.655  Positive charged surface: 176.918  Negative charged surface: 139.737  Volume: 127.125
  Hydrophobic surface: 98.6802  Hydrophilic surface: 217.9748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.