MMsINC Database Search


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MMsINC code: MMs02766445

Type: Ionized
Formula: C₁₉H₁₂BrN₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1312 kcal/mol

Physical Properties
Molecular Weight: 396.22 g/mol	logS: -6.15461	SlogP: 3.1269	Reactive groups: 0

Topological Properties
Globularity: 0.111973	Sterimol/B1: 2.4078	Sterimol/B2: 2.77713	Sterimol/B3: 6.07063
Sterimol/B4: 6.8277	Sterimol/L: 18.3499

Surface and Volume Properties
Accessible surface: 605.156	Positive charged surface: 268.275	Negative charged surface: 335.818	Volume: 326.375
Hydrophobic surface: 472.939	Hydrophilic surface: 132.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02766444
PUBCHEM-ZINC01084123