MMsINC Database Search


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MMsINC code: MMs02944306

Type: Neutral
Formula: C₁₇H₁₁BrN₂O₂

SMILES:

Brc1cc(c2OC(=O)C(=Cc2c1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H11BrN2O2/c1-9-6-11(18)7-10-8-12(17(21)22-15(9)10)16-19-13-4-2-3-5-14(13)20-16/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7215 kcal/mol

Physical Properties
Molecular Weight: 355.191 g/mol	logS: -6.05087	SlogP: 4.09342	Reactive groups: 0

Topological Properties
Globularity: 0.00591734	Sterimol/B1: 2.10361	Sterimol/B2: 2.15788	Sterimol/B3: 2.8055
Sterimol/B4: 7.40916	Sterimol/L: 16.1542

Surface and Volume Properties
Accessible surface: 530.77	Positive charged surface: 249.766	Negative charged surface: 281.004	Volume: 285.625
Hydrophobic surface: 451.538	Hydrophilic surface: 79.232

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.