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


PUBCHEM-ZINC05581212

 MMsINC code: MMs03313406
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C(N)C(N)Cc1[nH+]cc([O-])cc1
InChI:   InChI=1/C8H11N3O2/c9-7(8(10)13)3-5-1-2-6(12)4-11-5/h1-2,4,7,12H,3,9H2,(H2,10,13)/t7-/m1/s1

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)=35.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.15872  SlogP: -1.00043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852725  Sterimol/B1: 2.40416  Sterimol/B2: 2.83644  Sterimol/B3: 3.33776
  Sterimol/B4: 4.90666  Sterimol/L: 12.7312 
 
 Surface and Volume Properties
  Accessible surface: 371.883  Positive charged surface: 233.617  Negative charged surface: 138.266  Volume: 168.125
  Hydrophobic surface: 141.653  Hydrophilic surface: 230.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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


MMs03313407
PUBCHEM-ZINC05581212