MMsINC Database Search


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MMsINC code: MMs03110993

Type: Neutral
Formula: C₂₁H₁₆BrN₃O₃

SMILES:

Brc1cc(\C=N\NC(=O)c2cccnc2)c(OC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H16BrN3O3/c1-14-4-6-15(7-5-14)21(27)28-19-9-8-18(22)11-17(19)13-24-25-20(26)16-3-2-10-23-12-16/h2-13H,1H3,(H,25,26)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.932 kcal/mol

Physical Properties
Molecular Weight: 438.281 g/mol	logS: -5.95838	SlogP: 4.13562	Reactive groups: 0

Topological Properties
Globularity: 0.0599694	Sterimol/B1: 2.55591	Sterimol/B2: 3.4287	Sterimol/B3: 4.02502
Sterimol/B4: 10.357	Sterimol/L: 17.075

Surface and Volume Properties
Accessible surface: 644.811	Positive charged surface: 357.567	Negative charged surface: 287.244	Volume: 370.75
Hydrophobic surface: 559.879	Hydrophilic surface: 84.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.