MMsINC Database Search


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MMsINC code: MMs00172432

Type: Neutral
Formula: C₁₈H₁₂BrClN₂O₃

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2)cc1

InChI:

InChI=1/C18H12BrClN2O3/c19-16-9-8-15(25-16)18(24)22-14-6-4-13(5-7-14)21-17(23)11-2-1-3-12(20)10-11/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)=84.1708 kcal/mol

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

Topological Properties
Globularity: 0.0158644	Sterimol/B1: 2.41427	Sterimol/B2: 2.95614	Sterimol/B3: 3.80419
Sterimol/B4: 5.57977	Sterimol/L: 20.8796

Surface and Volume Properties
Accessible surface: 629.523	Positive charged surface: 250.22	Negative charged surface: 379.303	Volume: 330.625
Hydrophobic surface: 541.65	Hydrophilic surface: 87.873

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.