MMsINC Database Search


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MMsINC code: MMs03431854

Type: Neutral
Formula: C₁₆H₁₇BrN₆

SMILES:

Brc1ccc(N(Cc2cnc3nc(nc(N)c3c2C)N)C)cc1

InChI:

InChI=1/C16H17BrN6/c1-9-10(8-23(2)12-5-3-11(17)4-6-12)7-20-15-13(9)14(18)21-16(19)22-15/h3-7H,8H2,1-2H3,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1321 kcal/mol

Physical Properties
Molecular Weight: 373.258 g/mol	logS: -5.72772	SlogP: 3.16292	Reactive groups: 0

Topological Properties
Globularity: 0.143832	Sterimol/B1: 2.1934	Sterimol/B2: 3.69738	Sterimol/B3: 4.9787
Sterimol/B4: 7.11376	Sterimol/L: 15.7424

Surface and Volume Properties
Accessible surface: 559.386	Positive charged surface: 329.578	Negative charged surface: 224.688	Volume: 308.875
Hydrophobic surface: 359.305	Hydrophilic surface: 200.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.