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MMsINC code: MMs01890819

Type: Neutral
Formula: C₁₇H₁₃BrN₆

SMILES:

Brc1ccc(cc1)\C=N\Nc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C17H13BrN6/c1-24-14-5-3-2-4-13(14)15-16(24)20-17(23-21-15)22-19-10-11-6-8-12(18)9-7-11/h2-10H,1H3,(H,20,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0651 kcal/mol

Physical Properties
Molecular Weight: 381.237 g/mol	logS: -6.35861	SlogP: 4.0842	Reactive groups: 0

Topological Properties
Globularity: 0.00177704	Sterimol/B1: 2.07558	Sterimol/B2: 2.17063	Sterimol/B3: 2.51282
Sterimol/B4: 7.38374	Sterimol/L: 19.9629

Surface and Volume Properties
Accessible surface: 605.824	Positive charged surface: 314.412	Negative charged surface: 285.851	Volume: 316.375
Hydrophobic surface: 490.987	Hydrophilic surface: 114.837

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.