MMsINC Database Search


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MMsINC code: MMs01618969

Type: Neutral
Formula: C₁₅H₁₂BrClN₂O₂

SMILES:

Brc1ccccc1NC(=O)CNC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C15H12BrClN2O2/c16-12-3-1-2-4-13(12)19-14(20)9-18-15(21)10-5-7-11(17)8-6-10/h1-8H,9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9696 kcal/mol

Physical Properties
Molecular Weight: 367.63 g/mol	logS: -5.35212	SlogP: 3.471	Reactive groups: 0

Topological Properties
Globularity: 0.00984301	Sterimol/B1: 2.2218	Sterimol/B2: 2.51659	Sterimol/B3: 3.50298
Sterimol/B4: 6.6194	Sterimol/L: 17.7413

Surface and Volume Properties
Accessible surface: 558.694	Positive charged surface: 232.046	Negative charged surface: 326.648	Volume: 289.125
Hydrophobic surface: 479.12	Hydrophilic surface: 79.574

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.