MMsINC Database Search


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MMsINC code: MMs00290326

Type: Neutral
Formula: C₁₃H₁₀BrN₃O

SMILES:

Brc1cc2[nH]c(nc2nc1)COc1ccccc1

InChI:

InChI=1/C13H10BrN3O/c14-9-6-11-13(15-7-9)17-12(16-11)8-18-10-4-2-1-3-5-10/h1-7H,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4536 kcal/mol

Physical Properties
Molecular Weight: 304.147 g/mol	logS: -4.52399	SlogP: 3.5658	Reactive groups: 0

Topological Properties
Globularity: 0.00365802	Sterimol/B1: 2.37108	Sterimol/B2: 2.37901	Sterimol/B3: 3.61065
Sterimol/B4: 3.74086	Sterimol/L: 16.8839

Surface and Volume Properties
Accessible surface: 492.854	Positive charged surface: 247.21	Negative charged surface: 245.644	Volume: 244.25
Hydrophobic surface: 415.349	Hydrophilic surface: 77.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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.