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MMsINC code: MMs03430403

Type: Neutral
Formula: C₁₅H₁₅BrN₄O₂

SMILES:

Brc1c2OC=CCc2c(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H15BrN4O2/c1-21-11-6-8(5-9-7-19-15(18)20-14(9)17)10-3-2-4-22-13(10)12(11)16/h2,4,6-7H,3,5H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6068 kcal/mol

Physical Properties
Molecular Weight: 363.215 g/mol	logS: -4.41323	SlogP: 2.45144	Reactive groups: 0

Topological Properties
Globularity: 0.107921	Sterimol/B1: 2.67062	Sterimol/B2: 3.88501	Sterimol/B3: 4.28094
Sterimol/B4: 6.96755	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 530.113	Positive charged surface: 340.531	Negative charged surface: 189.582	Volume: 292.25
Hydrophobic surface: 351.068	Hydrophilic surface: 179.045

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.