MMsINC Database Search


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MMsINC code: MMs01237304

Type: Ionized
Formula: C₁₆H₉BrNO₂-

SMILES:

Brc1cc2c(nc(cc2C(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2616 kcal/mol

Physical Properties
Molecular Weight: 327.157 g/mol	logS: -5.68884	SlogP: 3.0278	Reactive groups: 0

Topological Properties
Globularity: 0.020171	Sterimol/B1: 2.5951	Sterimol/B2: 2.90429	Sterimol/B3: 4.00901
Sterimol/B4: 6.14135	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 498.364	Positive charged surface: 186.159	Negative charged surface: 302.644	Volume: 266.125
Hydrophobic surface: 398.874	Hydrophilic surface: 99.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01237303
ENAMINE-ZINC01004286