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


NCID-ZINC01685314

 MMsINC code: MMs02318495
Type: Neutral
Formula: C10H13N3O2
SMILES:   O(Cc1ccccc1)C(=O)NCC(N)=N
InChI:   InChI=1/C10H13N3O2/c11-9(12)6-13-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12)(H,13,14)

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)=11.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -2.08715  SlogP: 1.11517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653337  Sterimol/B1: 3.25834  Sterimol/B2: 3.61801  Sterimol/B3: 3.62623
  Sterimol/B4: 4.3371  Sterimol/L: 15.1945 
 
 Surface and Volume Properties
  Accessible surface: 446.7  Positive charged surface: 291.629  Negative charged surface: 155.071  Volume: 200.125
  Hydrophobic surface: 255.666  Hydrophilic surface: 191.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02318496
NCID-ZINC01685314