MMsINC Database Search


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MMsINC code: MMs00199164

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(\C=N\c2cc3nc(oc3cc2)-c2ccccc2C)c(O)cc1

InChI:

InChI=1/C21H15BrN2O2/c1-13-4-2-3-5-17(13)21-24-18-11-16(7-9-20(18)26-21)23-12-14-10-15(22)6-8-19(14)25/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9007 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -7.82765	SlogP: 6.02192	Reactive groups: 0

Topological Properties
Globularity: 0.020964	Sterimol/B1: 2.25971	Sterimol/B2: 2.67697	Sterimol/B3: 4.19889
Sterimol/B4: 6.38535	Sterimol/L: 20.4816

Surface and Volume Properties
Accessible surface: 644.211	Positive charged surface: 323.129	Negative charged surface: 321.082	Volume: 347.625
Hydrophobic surface: 560.525	Hydrophilic surface: 83.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.