MMsINC Database Search


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MMsINC code: MMs03852652

Type: Neutral
Formula: C₁₂H₁₀ClN

SMILES:

Clc1ccccc1-c1ccc(N)cc1

InChI:

InChI=1/C12H10ClN/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0906 kcal/mol

Physical Properties
Molecular Weight: 203.672 g/mol	logS: -4.26643	SlogP: 3.5892	Reactive groups: 0

Topological Properties
Globularity: 0.0442152	Sterimol/B1: 2.13494	Sterimol/B2: 2.34563	Sterimol/B3: 3.64933
Sterimol/B4: 5.61091	Sterimol/L: 12.9294

Surface and Volume Properties
Accessible surface: 400.319	Positive charged surface: 203.456	Negative charged surface: 192.962	Volume: 198.25
Hydrophobic surface: 338.931	Hydrophilic surface: 61.388

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.