MMsINC Database Search


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MMsINC code: MMs00062428

Type: Neutral
Formula: C₈H₁₀BrN₅O₂

SMILES:

Brc1nc2c(ncnc2N)n1CC(O)CO

InChI:

InChI=1/C8H10BrN5O2/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-4(16)2-15/h3-4,15-16H,1-2H2,(H2,10,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2754 kcal/mol

Physical Properties
Molecular Weight: 288.105 g/mol	logS: -2.68514	SlogP: -0.2094	Reactive groups: 0

Topological Properties
Globularity: 0.0581471	Sterimol/B1: 2.56034	Sterimol/B2: 2.78149	Sterimol/B3: 3.18998
Sterimol/B4: 7.75788	Sterimol/L: 13.1706

Surface and Volume Properties
Accessible surface: 428.211	Positive charged surface: 269.525	Negative charged surface: 158.686	Volume: 208.75
Hydrophobic surface: 189.235	Hydrophilic surface: 238.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.