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


PUBCHEM-ZINC06092921

 MMsINC code: MMs03539105
Type: Neutral
Formula: C11H16N4O2
SMILES:   OC(=O)C(N)Cc1ccc(cc1)CN=C(N)N
InChI:   InChI=1/C11H16N4O2/c12-9(10(16)17)5-7-1-3-8(4-2-7)6-15-11(13)14/h1-4,9H,5-6,12H2,(H,16,17)(H4,13,14,15)/t9-/m0/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)=22.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.40121  SlogP: -0.31923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662472  Sterimol/B1: 2.80344  Sterimol/B2: 2.97564  Sterimol/B3: 3.6422
  Sterimol/B4: 4.94452  Sterimol/L: 14.9331 
 
 Surface and Volume Properties
  Accessible surface: 473.246  Positive charged surface: 325.385  Negative charged surface: 147.861  Volume: 226.75
  Hydrophobic surface: 186.043  Hydrophilic surface: 287.203
 
 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


MMs03539106
PUBCHEM-ZINC06092921