MMsINC Database Search


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MMsINC code: MMs00097654

Type: Neutral
Formula: C₁₀H₈ClNO

SMILES:

Clc1nc2c(cc(O)cc2)c(c1)C

InChI:

InChI=1/C10H8ClNO/c1-6-4-10(11)12-9-3-2-7(13)5-8(6)9/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3487 kcal/mol

Physical Properties
Molecular Weight: 193.633 g/mol	logS: -3.13094	SlogP: 2.90222	Reactive groups: 0

Topological Properties
Globularity: 0.0207037	Sterimol/B1: 2.01622	Sterimol/B2: 2.19246	Sterimol/B3: 2.50569
Sterimol/B4: 6.97497	Sterimol/L: 10.5128

Surface and Volume Properties
Accessible surface: 370.346	Positive charged surface: 171.572	Negative charged surface: 193.463	Volume: 172.75
Hydrophobic surface: 290.114	Hydrophilic surface: 80.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.