MMsINC Database Search


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MMsINC code: MMs00454394

Type: Neutral
Formula: C₁₀H₇Cl₂NO

SMILES:

ClC=1C(=O)N(c2c(cccc2)C=1Cl)C

InChI:

InChI=1/C10H7Cl2NO/c1-13-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2337 kcal/mol

Physical Properties
Molecular Weight: 228.078 g/mol	logS: -3.77086	SlogP: 2.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0170542	Sterimol/B1: 2.09922	Sterimol/B2: 2.16759	Sterimol/B3: 2.51308
Sterimol/B4: 7.61331	Sterimol/L: 10.4516

Surface and Volume Properties
Accessible surface: 376.792	Positive charged surface: 169.544	Negative charged surface: 207.248	Volume: 186.75
Hydrophobic surface: 339.722	Hydrophilic surface: 37.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.