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MMsINC code: MMs01237303

Type: Neutral
Formula: C₁₆H₁₀BrNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8005 kcal/mol

Physical Properties
Molecular Weight: 328.165 g/mol	logS: -5.42839	SlogP: 4.3625	Reactive groups: 0

Topological Properties
Globularity: 0.000102434	Sterimol/B1: 2.16122	Sterimol/B2: 2.17078	Sterimol/B3: 4.36899
Sterimol/B4: 6.3345	Sterimol/L: 15.6925

Surface and Volume Properties
Accessible surface: 503.35	Positive charged surface: 209.304	Negative charged surface: 282.975	Volume: 266.125
Hydrophobic surface: 393.967	Hydrophilic surface: 109.383

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

MMs01237304
ENAMINE-ZINC01004286