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


VITASM-ZINC04599520

 MMsINC code: MMs03953587
Type: Neutral
Formula: C17H19N3O
SMILES:   O=C(NC(C)c1ccccc1)N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C17H19N3O/c1-13(15-9-5-3-6-10-15)18-17(21)20-19-14(2)16-11-7-4-8-12-16/h3-13H,1-2H3,(H2,18,20,21)/b19-14+/t13-/m1/s1

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)=60.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.01274  SlogP: 3.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527797  Sterimol/B1: 2.19619  Sterimol/B2: 3.46152  Sterimol/B3: 4.81646
  Sterimol/B4: 6.75024  Sterimol/L: 15.4464 
 
 Surface and Volume Properties
  Accessible surface: 551.641  Positive charged surface: 312.112  Negative charged surface: 239.529  Volume: 291.125
  Hydrophobic surface: 458.334  Hydrophilic surface: 93.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.