MMsINC Database Search


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MMsINC code: MMs03934694

Type: Neutral
Formula: C₁₁H₁₀BrN₃O

SMILES:

Brc1c(nc(nc1O)N)Cc1ccccc1

InChI:

InChI=1/C11H10BrN3O/c12-9-8(14-11(13)15-10(9)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.49 kcal/mol

Physical Properties
Molecular Weight: 280.125 g/mol	logS: -3.60591	SlogP: 2.11767	Reactive groups: 0

Topological Properties
Globularity: 0.128021	Sterimol/B1: 2.1203	Sterimol/B2: 4.10361	Sterimol/B3: 4.72251
Sterimol/B4: 5.43612	Sterimol/L: 11.4532

Surface and Volume Properties
Accessible surface: 431.887	Positive charged surface: 235.414	Negative charged surface: 196.473	Volume: 218.25
Hydrophobic surface: 273.093	Hydrophilic surface: 158.794

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.