MMsINC Database Search


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MMsINC code: MMs02297223

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1cc2nc(oc2cc1)CCc1ccccc1

InChI:

InChI=1/C15H12ClNO/c16-12-7-8-14-13(10-12)17-15(18-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5342 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -4.4454	SlogP: 4.26634	Reactive groups: 0

Topological Properties
Globularity: 0.0184491	Sterimol/B1: 2.71352	Sterimol/B2: 2.74105	Sterimol/B3: 3.8896
Sterimol/B4: 4.02498	Sterimol/L: 16.9215

Surface and Volume Properties
Accessible surface: 492.797	Positive charged surface: 249.216	Negative charged surface: 243.581	Volume: 243.75
Hydrophobic surface: 451.577	Hydrophilic surface: 41.22

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.