MMsINC Database Search


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MMsINC code: MMs02198233

Type: Neutral
Formula: C₁₇H₁₃BrN₂O

SMILES:

Brc1cc(NC(=O)c2ccccc2C)c2ncccc2c1

InChI:

InChI=1/C17H13BrN2O/c1-11-5-2-3-7-14(11)17(21)20-15-10-13(18)9-12-6-4-8-19-16(12)15/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0531 kcal/mol

Physical Properties
Molecular Weight: 341.208 g/mol	logS: -5.50772	SlogP: 4.55802	Reactive groups: 0

Topological Properties
Globularity: 0.022434	Sterimol/B1: 2.08983	Sterimol/B2: 3.75047	Sterimol/B3: 4.44468
Sterimol/B4: 6.85398	Sterimol/L: 14.6734

Surface and Volume Properties
Accessible surface: 534.367	Positive charged surface: 266.911	Negative charged surface: 262.695	Volume: 287.875
Hydrophobic surface: 496.818	Hydrophilic surface: 37.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.