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


PUBCHEM-ZINC06493685

MMsINC code: MMs03766740

Type: Tautomer
Formula: C11H12N4O2
SMILES:   O(C)c1cc(N=NC2C(=NNC2=O)C)ccc1
InChI:   InChI=1/C11H12N4O2/c1-7-10(11(16)15-12-7)14-13-8-4-3-5-9(6-8)17-2/h3-6,10H,1-2H3,(H,15,16)/b14-13+/t10-/m1/s1

Download   format file 

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)=69.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.37101  SlogP: 1.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486863  Sterimol/B1: 2.22581  Sterimol/B2: 2.56331  Sterimol/B3: 3.67259
  Sterimol/B4: 6.37925  Sterimol/L: 14.3704 
 
 Surface and Volume Properties
  Accessible surface: 460.28  Positive charged surface: 288.86  Negative charged surface: 171.42  Volume: 217.125
  Hydrophobic surface: 331.413  Hydrophilic surface: 128.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03766739
PUBCHEM-ZINC06493685