MMsINC Database Search


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MMsINC code: MMs02348027

Type: Neutral
Formula: C₁₆H₁₂ClN

SMILES:

Clc1c2nc(ccc2c(cc1)C)-c1ccccc1

InChI:

InChI=1/C16H12ClN/c1-11-7-9-14(17)16-13(11)8-10-15(18-16)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0783 kcal/mol

Physical Properties
Molecular Weight: 253.732 g/mol	logS: -5.57681	SlogP: 4.86362	Reactive groups: 0

Topological Properties
Globularity: 0.00450789	Sterimol/B1: 2.10515	Sterimol/B2: 2.31399	Sterimol/B3: 2.51198
Sterimol/B4: 7.33995	Sterimol/L: 14.1901

Surface and Volume Properties
Accessible surface: 464.429	Positive charged surface: 213.203	Negative charged surface: 240.323	Volume: 244.875
Hydrophobic surface: 446.088	Hydrophilic surface: 18.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.