MMsINC Database Search


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MMsINC code: MMs03380703

Type: Neutral
Formula: C₁₃H₁₂ClN

SMILES:

Clc1ccccc1-c1cc(ccc1)CN

InChI:

InChI=1/C13H12ClN/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0255 kcal/mol

Physical Properties
Molecular Weight: 217.699 g/mol	logS: -4.21047	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0875523	Sterimol/B1: 2.28079	Sterimol/B2: 2.34407	Sterimol/B3: 4.2662
Sterimol/B4: 6.0336	Sterimol/L: 12.481

Surface and Volume Properties
Accessible surface: 430.669	Positive charged surface: 235.453	Negative charged surface: 191.316	Volume: 214.75
Hydrophobic surface: 356.624	Hydrophilic surface: 74.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03380704
PUBCHEM-ZINC05768163