MMsINC Database Search


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MMsINC code: MMs02711168

Type: Neutral
Formula: C₂₁H₁₆BrN₅O₂

SMILES:

Brc1c(nc(nc1Oc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N)CO

InChI:

InChI=1/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9766 kcal/mol

Physical Properties
Molecular Weight: 450.296 g/mol	logS: -6.6409	SlogP: 4.89391	Reactive groups: 0

Topological Properties
Globularity: 0.213465	Sterimol/B1: 2.23701	Sterimol/B2: 2.42613	Sterimol/B3: 7.2425
Sterimol/B4: 7.84648	Sterimol/L: 15.7311

Surface and Volume Properties
Accessible surface: 618.155	Positive charged surface: 321.154	Negative charged surface: 297.001	Volume: 377.875
Hydrophobic surface: 386.017	Hydrophilic surface: 232.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.