MMsINC Database Search


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MMsINC code: MMs00823286

Type: Neutral
Formula: C₁₃H₁₃BrN₄

SMILES:

Brc1ccc(cc1)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C13H13BrN4/c1-9-7-10(2)17-13(16-9)18-15-8-11-3-5-12(14)6-4-11/h3-8H,1-2H3,(H,16,17,18)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5032 kcal/mol

Physical Properties
Molecular Weight: 305.179 g/mol	logS: -4.22868	SlogP: 3.30194	Reactive groups: 0

Topological Properties
Globularity: 0.00642011	Sterimol/B1: 1.969	Sterimol/B2: 2.51205	Sterimol/B3: 2.51311
Sterimol/B4: 6.77162	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 528.011	Positive charged surface: 287.858	Negative charged surface: 240.153	Volume: 260.875
Hydrophobic surface: 451.142	Hydrophilic surface: 76.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.