MMsINC Database Search


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MMsINC code: MMs01287961

Type: Neutral
Formula: C₁₉H₁₃BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1

InChI:

InChI=1/C19H13BrClNO/c20-14-10-11-17(21)16(12-14)19(23)22-18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.148 kcal/mol

Physical Properties
Molecular Weight: 386.676 g/mol	logS: -7.60593	SlogP: 6.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0529874	Sterimol/B1: 2.55842	Sterimol/B2: 2.82899	Sterimol/B3: 3.91337
Sterimol/B4: 9.53835	Sterimol/L: 13.4451

Surface and Volume Properties
Accessible surface: 560.621	Positive charged surface: 227.666	Negative charged surface: 328.991	Volume: 320.5
Hydrophobic surface: 541.247	Hydrophilic surface: 19.374

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.