MMsINC Database Search


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MMsINC code: MMs00687680

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(OC)nc-2c1CCc1c-2cccc1

InChI:

InChI=1/C19H15BrN2O/c1-23-19-21-17(13-6-9-14(20)10-7-13)16-11-8-12-4-2-3-5-15(12)18(16)22-19/h2-7,9-10H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9528 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -7.35296	SlogP: 4.68024	Reactive groups: 0

Topological Properties
Globularity: 0.0504052	Sterimol/B1: 2.57446	Sterimol/B2: 2.99368	Sterimol/B3: 3.31257
Sterimol/B4: 9.73721	Sterimol/L: 15.8676

Surface and Volume Properties
Accessible surface: 568.495	Positive charged surface: 307.44	Negative charged surface: 253.482	Volume: 312.875
Hydrophobic surface: 518.756	Hydrophilic surface: 49.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.