MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02697360

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C16H13ClN2O2/c1-2-21-15-8-7-11(9-13(15)17)16(20)19-14-6-4-3-5-12(14)10-18/h3-9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.366 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.81768	SlogP: 3.86268	Reactive groups: 0

Topological Properties
Globularity: 0.0113386	Sterimol/B1: 2.74097	Sterimol/B2: 2.75856	Sterimol/B3: 4.20373
Sterimol/B4: 5.25881	Sterimol/L: 17.5024

Surface and Volume Properties
Accessible surface: 538.589	Positive charged surface: 270.755	Negative charged surface: 267.834	Volume: 277.375
Hydrophobic surface: 412.61	Hydrophilic surface: 125.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.