MMsINC Database Search


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MMsINC code: MMs03335385

Type: Neutral
Formula: C₁₇H₁₁BrN₂O₃

SMILES:

Brc1cc(NC(=O)\C(=C/c2ccc(cc2)C(O)=O)\C#N)ccc1

InChI:

InChI=1/C17H11BrN2O3/c18-14-2-1-3-15(9-14)20-16(21)13(10-19)8-11-4-6-12(7-5-11)17(22)23/h1-9H,(H,20,21)(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9899 kcal/mol

Physical Properties
Molecular Weight: 371.19 g/mol	logS: -5.30744	SlogP: 3.69298	Reactive groups: 0

Topological Properties
Globularity: 0.0288429	Sterimol/B1: 2.23386	Sterimol/B2: 3.48665	Sterimol/B3: 4.60382
Sterimol/B4: 5.51179	Sterimol/L: 18.1528

Surface and Volume Properties
Accessible surface: 575.292	Positive charged surface: 245.515	Negative charged surface: 329.777	Volume: 300.5
Hydrophobic surface: 385.736	Hydrophilic surface: 189.556

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

MMs03335386
PUBCHEM-ZINC05649300