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MMsINC code: MMs00605705

Type: Neutral
Formula: C₁₄H₈BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccccc2C#N)c(Cl)cc1

InChI:

InChI=1/C14H8BrClN2O/c15-10-5-6-12(16)11(7-10)14(19)18-13-4-2-1-3-9(13)8-17/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6877 kcal/mol

Physical Properties
Molecular Weight: 335.588 g/mol	logS: -5.53048	SlogP: 4.22648	Reactive groups: 0

Topological Properties
Globularity: 0.0144724	Sterimol/B1: 2.83327	Sterimol/B2: 2.90121	Sterimol/B3: 4.51317
Sterimol/B4: 5.90327	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 499.34	Positive charged surface: 180.505	Negative charged surface: 318.836	Volume: 257.375
Hydrophobic surface: 407.799	Hydrophilic surface: 91.541

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.