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


PUBCHEM-ZINC00234665

 MMsINC code: MMs02643037
Type: Neutral
Formula: C16H18N4O2
SMILES:   O(C)c1ccc(NC(C(=O)N\N=C\c2cccnc2)C)cc1
InChI:   InChI=1/C16H18N4O2/c1-12(19-14-5-7-15(22-2)8-6-14)16(21)20-18-11-13-4-3-9-17-10-13/h3-12,19H,1-2H3,(H,20,21)/b18-11+/t12-/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)=112.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.4805  SlogP: 2.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303698  Sterimol/B1: 2.25234  Sterimol/B2: 2.97876  Sterimol/B3: 5.12018
  Sterimol/B4: 5.23955  Sterimol/L: 20.2548 
 
 Surface and Volume Properties
  Accessible surface: 581.293  Positive charged surface: 406.52  Negative charged surface: 174.773  Volume: 294.375
  Hydrophobic surface: 448.228  Hydrophilic surface: 133.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.