MMsINC Database Search


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MMsINC code: MMs01892363

Type: Neutral
Formula: C₁₇H₁₇BrN₆

SMILES:

Brc1ccc(cc1)\C=N/Nc1nc(nc(c1)C)-n1nc(cc1C)C

InChI:

InChI=1/C17H17BrN6/c1-11-9-16(22-19-10-14-4-6-15(18)7-5-14)21-17(20-11)24-13(3)8-12(2)23-24/h4-10H,1-3H3,(H,20,21,22)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.763 kcal/mol

Physical Properties
Molecular Weight: 385.269 g/mol	logS: -5.00724	SlogP: 3.79606	Reactive groups: 0

Topological Properties
Globularity: 0.0239156	Sterimol/B1: 2.9772	Sterimol/B2: 3.06399	Sterimol/B3: 4.27371
Sterimol/B4: 6.73601	Sterimol/L: 18.6559

Surface and Volume Properties
Accessible surface: 625.915	Positive charged surface: 344.421	Negative charged surface: 281.494	Volume: 332
Hydrophobic surface: 536.724	Hydrophilic surface: 89.191

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.