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


NCID-ZINC00330858

 MMsINC code: MMs02214052
Type: Neutral
Formula: C5H7N3
SMILES:   n1cccnc1NC
InChI:   InChI=1/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)

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)=-9.35283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.68594  SlogP: 0.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222071  Sterimol/B1: 2.37497  Sterimol/B2: 2.37514  Sterimol/B3: 3.50989
  Sterimol/B4: 3.59011  Sterimol/L: 9.95673 
 
 Surface and Volume Properties
  Accessible surface: 283.536  Positive charged surface: 243.778  Negative charged surface: 39.7581  Volume: 112.5
  Hydrophobic surface: 227.07  Hydrophilic surface: 56.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.