MMsINC Database Search


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MMsINC code: MMs00204374

Type: Neutral
Formula: C₁₈H₁₂BrClN₂O₃

SMILES:

Brc1oc(cc1)C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2)ccc1

InChI:

InChI=1/C18H12BrClN2O3/c19-16-8-7-15(25-16)18(24)22-14-6-2-5-13(10-14)21-17(23)11-3-1-4-12(20)9-11/h1-10H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5145 kcal/mol

Physical Properties
Molecular Weight: 419.662 g/mol	logS: -7.21237	SlogP: 5.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0230519	Sterimol/B1: 2.50364	Sterimol/B2: 4.21943	Sterimol/B3: 4.26781
Sterimol/B4: 8.09703	Sterimol/L: 18.4241

Surface and Volume Properties
Accessible surface: 634.569	Positive charged surface: 253.492	Negative charged surface: 381.077	Volume: 329.75
Hydrophobic surface: 543.932	Hydrophilic surface: 90.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.