MMsINC Database Search


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

MMsINC code: MMs00747732

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O3/c1-26-16-8-7-12(11-15(16)21)19(25)23-14-5-2-4-13(10-14)20-24-18-17(27-20)6-3-9-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.631 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.90669	SlogP: 4.8041	Reactive groups: 0

Topological Properties
Globularity: 0.0122211	Sterimol/B1: 2.6819	Sterimol/B2: 3.64774	Sterimol/B3: 3.71664
Sterimol/B4: 8.41768	Sterimol/L: 19.4819

Surface and Volume Properties
Accessible surface: 629.134	Positive charged surface: 358.883	Negative charged surface: 270.251	Volume: 335.625
Hydrophobic surface: 524.93	Hydrophilic surface: 104.204

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.