MMsINC Database Search


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

MMsINC code: MMs01011409

Type: Ionized
Formula: C₂₀H₁₃BrN₃O₂-

SMILES:

Brc1ccccc1-c1nc2n[nH]c(c2c(c1)C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H14BrN3O2/c1-11-6-8-12(9-7-11)18-17-14(20(25)26)10-16(22-19(17)24-23-18)13-4-2-3-5-15(13)21/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0608 kcal/mol

Physical Properties
Molecular Weight: 407.247 g/mol	logS: -8.23104	SlogP: 3.72632	Reactive groups: 0

Topological Properties
Globularity: 0.0488682	Sterimol/B1: 3.72144	Sterimol/B2: 3.74039	Sterimol/B3: 4.51424
Sterimol/B4: 5.3017	Sterimol/L: 18.3035

Surface and Volume Properties
Accessible surface: 598.869	Positive charged surface: 268.904	Negative charged surface: 324.679	Volume: 337.25
Hydrophobic surface: 450.379	Hydrophilic surface: 148.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01011408
CHEMDIV-ZINC06748981