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


IFLAB-ZINC00205748

 MMsINC code: MMs01977274
Type: Neutral
Formula: C17H15N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C17H15N3O/c1-10-16-14(9-15(21)18-17(16)20-19-10)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14H,9H2,1H3,(H2,18,19,20,21)/t14-/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)=83.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.23379  SlogP: 3.34542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142292  Sterimol/B1: 2.4247  Sterimol/B2: 3.30701  Sterimol/B3: 4.85933
  Sterimol/B4: 7.03663  Sterimol/L: 13.9656 
 
 Surface and Volume Properties
  Accessible surface: 478.224  Positive charged surface: 278.223  Negative charged surface: 193.752  Volume: 264.625
  Hydrophobic surface: 342.677  Hydrophilic surface: 135.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.