MMsINC Database Search


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MMsINC code: MMs00067107

Type: Neutral
Formula: C₁₄H₁₁BrClNO

SMILES:

Brc1ccccc1C(=O)Nc1cccc(Cl)c1C

InChI:

InChI=1/C14H11BrClNO/c1-9-12(16)7-4-8-13(9)17-14(18)10-5-2-3-6-11(10)15/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1713 kcal/mol

Physical Properties
Molecular Weight: 324.605 g/mol	logS: -5.34002	SlogP: 4.66322	Reactive groups: 0

Topological Properties
Globularity: 0.0240388	Sterimol/B1: 2.04919	Sterimol/B2: 2.72789	Sterimol/B3: 2.9344
Sterimol/B4: 7.36403	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 484.559	Positive charged surface: 196.731	Negative charged surface: 287.828	Volume: 257.625
Hydrophobic surface: 466.767	Hydrophilic surface: 17.792

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.