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


NCID-ZINC01571051

 MMsINC code: MMs02231254
Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1N=C(N(C)C)c2[nH]cnc2N1
InChI:   InChI=1/C7H9N5O/c1-12(2)6-4-5(9-3-8-4)10-7(13)11-6/h3H,1-2H3,(H2,8,9,10,11,13)

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)=-3.33514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -0.99508  SlogP: 0.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336486  Sterimol/B1: 2.28068  Sterimol/B2: 2.4847  Sterimol/B3: 4.46534
  Sterimol/B4: 5.2313  Sterimol/L: 9.81613 
 
 Surface and Volume Properties
  Accessible surface: 349.963  Positive charged surface: 278.526  Negative charged surface: 71.4371  Volume: 158.25
  Hydrophobic surface: 199.112  Hydrophilic surface: 150.851
 
 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.