MMsINC Database Search


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

MMsINC code: MMs02107075

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1ccnc(Oc2ccc(OC)cc2)c1C#N

InChI:

InChI=1/C19H13ClN2O2/c1-23-15-6-8-16(9-7-15)24-19-18(12-21)17(10-11-22-19)13-2-4-14(20)5-3-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6072 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.78269	SlogP: 5.07458	Reactive groups: 0

Topological Properties
Globularity: 0.0401447	Sterimol/B1: 2.69872	Sterimol/B2: 3.98873	Sterimol/B3: 4.2194
Sterimol/B4: 4.40408	Sterimol/L: 19.7524

Surface and Volume Properties
Accessible surface: 582.505	Positive charged surface: 327.041	Negative charged surface: 251.35	Volume: 309.5
Hydrophobic surface: 504.141	Hydrophilic surface: 78.364

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.