MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03335386

Type: Ionized
Formula: C₁₇H₁₀BrN₂O₃-

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)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6175 kcal/mol

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

Topological Properties
Globularity: 0.0412528	Sterimol/B1: 3.04014	Sterimol/B2: 3.64354	Sterimol/B3: 3.64693
Sterimol/B4: 6.24928	Sterimol/L: 18.0525

Surface and Volume Properties
Accessible surface: 573.864	Positive charged surface: 219.565	Negative charged surface: 354.299	Volume: 303.125
Hydrophobic surface: 388.992	Hydrophilic surface: 184.872

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:

MMs03335385
PUBCHEM-ZINC05649300