MMsINC Database Search


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MMsINC code: MMs02711520

Type: Neutral
Formula: C₂₀H₁₅BrN₆O

SMILES:

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

InChI:

InChI=1/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.542 kcal/mol

Physical Properties
Molecular Weight: 435.285 g/mol	logS: -6.7491	SlogP: 4.71741	Reactive groups: 0

Topological Properties
Globularity: 0.139513	Sterimol/B1: 2.19532	Sterimol/B2: 6.2355	Sterimol/B3: 6.31194
Sterimol/B4: 7.29639	Sterimol/L: 17.9673

Surface and Volume Properties
Accessible surface: 657.268	Positive charged surface: 339.58	Negative charged surface: 317.687	Volume: 363.875
Hydrophobic surface: 407.751	Hydrophilic surface: 249.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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.