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MMsINC code: MMs02766444

Type: Neutral
Formula: C₁₉H₁₃BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(ccc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C19H13BrN2O3/c20-14-8-9-17(21-11-14)22-18(23)13-5-3-4-12(10-13)15-6-1-2-7-16(15)19(24)25/h1-11H,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2876 kcal/mol

Physical Properties
Molecular Weight: 397.228 g/mol	logS: -5.89416	SlogP: 4.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0496197	Sterimol/B1: 2.3298	Sterimol/B2: 2.4032	Sterimol/B3: 4.68499
Sterimol/B4: 7.27338	Sterimol/L: 18.2557

Surface and Volume Properties
Accessible surface: 599.202	Positive charged surface: 299.948	Negative charged surface: 296.395	Volume: 325.375
Hydrophobic surface: 468.357	Hydrophilic surface: 130.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02766445
PUBCHEM-ZINC01084123