MMsINC Database Search


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MMsINC code: MMs03678571

Type: Neutral
Formula: C₁₅H₁₁BrN₂O

SMILES:

Brc1ccccc1\N=C\c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C15H11BrN2O/c16-12-6-2-4-8-14(12)17-9-11-10-5-1-3-7-13(10)18-15(11)19/h1-9,18-19H/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0876 kcal/mol

Physical Properties
Molecular Weight: 315.17 g/mol	logS: -4.63922	SlogP: 4.3866	Reactive groups: 0

Topological Properties
Globularity: 0.0269431	Sterimol/B1: 2.5247	Sterimol/B2: 3.13153	Sterimol/B3: 3.23057
Sterimol/B4: 6.75433	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 500.254	Positive charged surface: 233.581	Negative charged surface: 260.829	Volume: 262.625
Hydrophobic surface: 425.964	Hydrophilic surface: 74.29

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