MMsINC Database Search


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MMsINC code: MMs02127551

Type: Neutral
Formula: C₁₄H₁₀ClN

SMILES:

Clc1ccccc1-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H10ClN/c15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2747 kcal/mol

Physical Properties
Molecular Weight: 227.694 g/mol	logS: -4.80425	SlogP: 4.4883	Reactive groups: 0

Topological Properties
Globularity: 0.024762	Sterimol/B1: 2.3534	Sterimol/B2: 3.27557	Sterimol/B3: 3.92231
Sterimol/B4: 4.48561	Sterimol/L: 13.7962

Surface and Volume Properties
Accessible surface: 432.564	Positive charged surface: 202.443	Negative charged surface: 224.278	Volume: 216.75
Hydrophobic surface: 410.792	Hydrophilic surface: 21.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.