MMsINC Database Search


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MMsINC code: MMs01754745

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)C)cc2

InChI:

InChI=1/C15H11BrN2O3/c1-8(19)17-10-3-5-14-12(7-10)18-15(21-14)9-2-4-13(20)11(16)6-9/h2-7,20H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8958 kcal/mol

Physical Properties
Molecular Weight: 347.168 g/mol	logS: -5.63844	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.00687212	Sterimol/B1: 2.54956	Sterimol/B2: 2.59089	Sterimol/B3: 4.07719
Sterimol/B4: 6.42725	Sterimol/L: 17.0575

Surface and Volume Properties
Accessible surface: 532.711	Positive charged surface: 268.726	Negative charged surface: 263.985	Volume: 271.5
Hydrophobic surface: 400.153	Hydrophilic surface: 132.558

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.