MMsINC Database Search


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

MMsINC code: MMs00160214

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1cc2nc(oc2cc1)-c1cccnc1

InChI:

InChI=1/C20H14ClN3O3/c21-15-5-1-2-6-17(15)26-12-19(25)23-14-7-8-18-16(10-14)24-20(27-18)13-4-3-9-22-11-13/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.652 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -6.22351	SlogP: 4.5607	Reactive groups: 0

Topological Properties
Globularity: 0.00827891	Sterimol/B1: 2.11796	Sterimol/B2: 3.86798	Sterimol/B3: 5.2079
Sterimol/B4: 5.32312	Sterimol/L: 21.0595

Surface and Volume Properties
Accessible surface: 637.482	Positive charged surface: 365.178	Negative charged surface: 272.304	Volume: 335.875
Hydrophobic surface: 536.464	Hydrophilic surface: 101.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.