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MMsINC code: MMs03951622

Type: Ionized
Formula: C₁₇H₁₀BrN₂O₃-

SMILES:

Brc1cc(ccc1)\C=C(/C(=O)Nc1ccccc1C(=O)[O-])\C#N

InChI:

InChI=1/C17H11BrN2O3/c18-13-5-3-4-11(9-13)8-12(10-19)16(21)20-15-7-2-1-6-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3052 kcal/mol

Physical Properties
Molecular Weight: 370.182 g/mol	logS: -5.56789	SlogP: 2.35828	Reactive groups: 0

Topological Properties
Globularity: 0.0250446	Sterimol/B1: 2.59525	Sterimol/B2: 4.17187	Sterimol/B3: 4.96784
Sterimol/B4: 5.1621	Sterimol/L: 16.3066

Surface and Volume Properties
Accessible surface: 558.623	Positive charged surface: 217.885	Negative charged surface: 340.738	Volume: 299.875
Hydrophobic surface: 390.72	Hydrophilic surface: 167.903

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

search links for this molecule:

Parent related molecule:

MMs03951621
VITASM-ZINC02774007