MMsINC Database Search


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

MMsINC code: MMs02372124

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1c2[nH]c-3c(CC(=O)Nc4c-3cccc4)c2ccc1

InChI:

InChI=1/C16H11ClN2O/c17-12-6-3-5-9-11-8-14(20)18-13-7-2-1-4-10(13)15(11)19-16(9)12/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0947 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -5.19021	SlogP: 3.98287	Reactive groups: 0

Topological Properties
Globularity: 0.0475344	Sterimol/B1: 2.5774	Sterimol/B2: 3.48403	Sterimol/B3: 3.5187
Sterimol/B4: 7.09237	Sterimol/L: 13.7654

Surface and Volume Properties
Accessible surface: 471.597	Positive charged surface: 222.604	Negative charged surface: 244.031	Volume: 253.125
Hydrophobic surface: 389.116	Hydrophilic surface: 82.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.