MMsINC Database Search


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MMsINC code: MMs02962365

Type: Neutral
Formula: C₂₀H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(Oc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13BrN2O/c21-15-12-10-14(11-13-15)19-22-18-9-5-4-8-17(18)20(23-19)24-16-6-2-1-3-7-16/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.708 kcal/mol

Physical Properties
Molecular Weight: 377.241 g/mol	logS: -8.00444	SlogP: 5.8516	Reactive groups: 0

Topological Properties
Globularity: 0.0707607	Sterimol/B1: 2.2509	Sterimol/B2: 3.51522	Sterimol/B3: 3.71196
Sterimol/B4: 10.7835	Sterimol/L: 14.0208

Surface and Volume Properties
Accessible surface: 577.067	Positive charged surface: 267.55	Negative charged surface: 299.9	Volume: 322.625
Hydrophobic surface: 550.309	Hydrophilic surface: 26.758

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.