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MMsINC code: MMs03454290

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₂

SMILES:

BrC1CC(OC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H12BrN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.254 kcal/mol

Physical Properties
Molecular Weight: 314.143 g/mol	logS: -2.66306	SlogP: 0.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0639627	Sterimol/B1: 2.55193	Sterimol/B2: 3.76268	Sterimol/B3: 3.94924
Sterimol/B4: 5.3803	Sterimol/L: 13.6862

Surface and Volume Properties
Accessible surface: 469.955	Positive charged surface: 312.616	Negative charged surface: 157.34	Volume: 238.375
Hydrophobic surface: 174.918	Hydrophilic surface: 295.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.