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


ACROSORGANICS-ZINC00901039

 MMsINC code: MMs00008250
Type: Neutral
Formula: C3H4N2
SMILES:   [nH]1ccnc1
InChI:   InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

Download   format file 
Drug Similarity  |  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)=4.46468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 68.079 g/mol  logS: 0.0109  SlogP: 0.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.56035e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09824  Sterimol/B3: 2.32272
  Sterimol/B4: 3.83145  Sterimol/L: 7.16771 
 
 Surface and Volume Properties
  Accessible surface: 217.338  Positive charged surface: 166.75  Negative charged surface: 50.5881  Volume: 70.375
  Hydrophobic surface: 137.886  Hydrophilic surface: 79.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008251
ACROSORGANICS-ZINC00901039