MMsINC Database Search


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MMsINC code: MMs02317943

Type: Neutral
Formula: C₉H₁₀ClN

SMILES:

ClC(CNc1ccccc1)=C

InChI:

InChI=1/C9H10ClN/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,11H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9562 kcal/mol

Physical Properties
Molecular Weight: 167.639 g/mol	logS: -2.5084	SlogP: 2.9599	Reactive groups: 0

Topological Properties
Globularity: 0.04976	Sterimol/B1: 2.29264	Sterimol/B2: 3.66238	Sterimol/B3: 3.98908
Sterimol/B4: 4.2866	Sterimol/L: 12.3068

Surface and Volume Properties
Accessible surface: 373.304	Positive charged surface: 180.15	Negative charged surface: 193.154	Volume: 167.375
Hydrophobic surface: 317.597	Hydrophilic surface: 55.707

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.