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


PUBCHEM-ZINC06505669

 MMsINC code: MMs03774784
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)C(N)Cc1cc(ccc1)C(N)=N
InChI:   InChI=1/C10H13N3O2/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/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)=49.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.55999  SlogP: -0.07496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565453  Sterimol/B1: 2.50762  Sterimol/B2: 3.01933  Sterimol/B3: 3.17404
  Sterimol/B4: 6.4455  Sterimol/L: 13.3388 
 
 Surface and Volume Properties
  Accessible surface: 410.443  Positive charged surface: 251.453  Negative charged surface: 158.99  Volume: 196.5
  Hydrophobic surface: 161.391  Hydrophilic surface: 249.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs03774785
PUBCHEM-ZINC06505669