MMsINC Database Search


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

MMsINC code: MMs02190144

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂

SMILES:

Clc1cc2OC(=O)N(c2cc1)CNc1ccccc1

InChI:

InChI=1/C14H11ClN2O2/c15-10-6-7-12-13(8-10)19-14(18)17(12)9-16-11-4-2-1-3-5-11/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0741 kcal/mol

Physical Properties
Molecular Weight: 274.707 g/mol	logS: -4.08696	SlogP: 3.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0892219	Sterimol/B1: 2.73067	Sterimol/B2: 3.85675	Sterimol/B3: 4.13909
Sterimol/B4: 4.31459	Sterimol/L: 15.447

Surface and Volume Properties
Accessible surface: 470.709	Positive charged surface: 233.021	Negative charged surface: 237.688	Volume: 246.125
Hydrophobic surface: 390.157	Hydrophilic surface: 80.552

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