MMsINC Database Search


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MMsINC code: MMs03432201

Type: Neutral
Formula: C₁₆H₁₇BrN₆

SMILES:

Brc1ccc(NCc2cnc3nc(nc(N)c3c2C)N)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7634 kcal/mol

Physical Properties
Molecular Weight: 373.258 g/mol	logS: -5.75724	SlogP: 3.44704	Reactive groups: 0

Topological Properties
Globularity: 0.0860518	Sterimol/B1: 2.30748	Sterimol/B2: 3.02405	Sterimol/B3: 5.48332
Sterimol/B4: 5.85112	Sterimol/L: 18.3085

Surface and Volume Properties
Accessible surface: 566.151	Positive charged surface: 332.419	Negative charged surface: 228.893	Volume: 310.625
Hydrophobic surface: 358.038	Hydrophilic surface: 208.113

Pharmacophoric Properties
Hydrogen bond donors: 3	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.