MMsINC Database Search


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MMsINC code: MMs01096846

Type: Neutral
Formula: C₁₇H₁₁BrN₂O₂

SMILES:

Brc1cc2C=C(c3[nH]c4cc(ccc4n3)C)C(Oc2cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0298 kcal/mol

Physical Properties
Molecular Weight: 355.191 g/mol	logS: -6.36432	SlogP: 4.09342	Reactive groups: 0

Topological Properties
Globularity: 0.0040955	Sterimol/B1: 2.46244	Sterimol/B2: 2.50547	Sterimol/B3: 3.89627
Sterimol/B4: 5.06928	Sterimol/L: 17.5712

Surface and Volume Properties
Accessible surface: 542.214	Positive charged surface: 248.021	Negative charged surface: 294.194	Volume: 284.875
Hydrophobic surface: 456.828	Hydrophilic surface: 85.386

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.