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


NCID-ZINC05369715

 MMsINC code: MMs02455700
Type: Tautomer
Formula: C8H11N3O
SMILES:   O=C(N)C\N=C\1/N(C=CC=C/1)C
InChI:   InChI=1/C8H11N3O/c1-11-5-3-2-4-8(11)10-6-7(9)12/h2-5H,6H2,1H3,(H2,9,12)/b10-8-

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)=91.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -0.95768  SlogP: -0.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282186  Sterimol/B1: 2.42231  Sterimol/B2: 2.47093  Sterimol/B3: 2.61463
  Sterimol/B4: 5.8792  Sterimol/L: 12.0393 
 
 Surface and Volume Properties
  Accessible surface: 361.893  Positive charged surface: 235.359  Negative charged surface: 126.534  Volume: 161.125
  Hydrophobic surface: 230.318  Hydrophilic surface: 131.575
 
 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:  
   
Parent related molecule:


MMs02455699
NCID-ZINC05369715