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


PUBCHEM-ZINC00992653

 MMsINC code: MMs02751569
Type: Neutral
Formula: C19H16N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C19H16N4O/c1-2-17-21-18-16(13-20-23(18)15-11-7-4-8-12-15)19(24)22(17)14-9-5-3-6-10-14/h3-13H,2H2,1H3

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)=110.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.58362  SlogP: 3.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606671  Sterimol/B1: 2.49062  Sterimol/B2: 3.49187  Sterimol/B3: 3.81245
  Sterimol/B4: 8.52065  Sterimol/L: 16.4629 
 
 Surface and Volume Properties
  Accessible surface: 548.102  Positive charged surface: 317.604  Negative charged surface: 230.498  Volume: 306.625
  Hydrophobic surface: 475.336  Hydrophilic surface: 72.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.