MMsINC Database Search


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MMsINC code: MMs00454307

Type: Neutral
Formula: C₁₀H₈ClNO

SMILES:

ClC=1c2c(NC(=O)C=1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2833 kcal/mol

Physical Properties
Molecular Weight: 193.633 g/mol	logS: -3.06297	SlogP: 2.6085	Reactive groups: 0

Topological Properties
Globularity: 0.0122605	Sterimol/B1: 2.09988	Sterimol/B2: 2.51197	Sterimol/B3: 4.28828
Sterimol/B4: 4.41163	Sterimol/L: 11.0419

Surface and Volume Properties
Accessible surface: 359.809	Positive charged surface: 178.328	Negative charged surface: 181.481	Volume: 173
Hydrophobic surface: 292.273	Hydrophilic surface: 67.536

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: no related molecules available.