MMsINC Database Search


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MMsINC code: MMs01646844

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1cc2c(ncnc2OCc2cc(OC)ccc2)cc1

InChI:

InChI=1/C16H13BrN2O2/c1-20-13-4-2-3-11(7-13)9-21-16-14-8-12(17)5-6-15(14)18-10-19-16/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5186 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -5.40473	SlogP: 4.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0742501	Sterimol/B1: 2.39193	Sterimol/B2: 5.20425	Sterimol/B3: 5.52739
Sterimol/B4: 6.1035	Sterimol/L: 15.6918

Surface and Volume Properties
Accessible surface: 554.421	Positive charged surface: 318.597	Negative charged surface: 230.654	Volume: 286.125
Hydrophobic surface: 468.352	Hydrophilic surface: 86.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.