MMsINC Database Search


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MMsINC code: MMs00069111

Type: Neutral
Formula: C₁₆H₉BrN₂O₂

SMILES:

Brc1cc2C=C(c3[nH]c4c(n3)cccc4)C(Oc2cc1)=O

InChI:

InChI=1/C16H9BrN2O2/c17-10-5-6-14-9(7-10)8-11(16(20)21-14)15-18-12-3-1-2-4-13(12)19-15/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2176 kcal/mol

Physical Properties
Molecular Weight: 341.164 g/mol	logS: -5.8904	SlogP: 3.785	Reactive groups: 0

Topological Properties
Globularity: 0.00202997	Sterimol/B1: 2.32229	Sterimol/B2: 2.46691	Sterimol/B3: 4.18445
Sterimol/B4: 4.97327	Sterimol/L: 16.44

Surface and Volume Properties
Accessible surface: 516.664	Positive charged surface: 225.304	Negative charged surface: 291.36	Volume: 268.75
Hydrophobic surface: 427.298	Hydrophilic surface: 89.366

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: no related molecules available.