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MMsINC code: MMs00678421

Type: Neutral
Formula: C₁₅H₁₂BrClN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)CN)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.16 kcal/mol

Physical Properties
Molecular Weight: 367.63 g/mol	logS: -5.17582	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.201039	Sterimol/B1: 2.51976	Sterimol/B2: 5.97647	Sterimol/B3: 6.36515
Sterimol/B4: 7.53001	Sterimol/L: 11.8599

Surface and Volume Properties
Accessible surface: 533.395	Positive charged surface: 238.363	Negative charged surface: 295.032	Volume: 289
Hydrophobic surface: 415.39	Hydrophilic surface: 118.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00678422
CHEMBRIDGE-ZINC01167732