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MMsINC code: MMs02189891

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\N=C\c1cc(O)c(OC)cc1

InChI:

InChI=1/C15H13BrN2O3/c1-21-14-7-2-10(8-13(14)19)9-17-18-15(20)11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4312 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -4.31697	SlogP: 2.9272	Reactive groups: 0

Topological Properties
Globularity: 0.00293337	Sterimol/B1: 2.35769	Sterimol/B2: 2.39161	Sterimol/B3: 2.52012
Sterimol/B4: 5.76	Sterimol/L: 19.7621

Surface and Volume Properties
Accessible surface: 567.504	Positive charged surface: 299.472	Negative charged surface: 268.033	Volume: 287.375
Hydrophobic surface: 436.009	Hydrophilic surface: 131.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02189892
NANOSIN-ZINC00048136