MMsINC Database Search


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MMsINC code: MMs03324442

Type: Neutral
Formula: C₁₁H₉BrN₄

SMILES:

Brc1cn(nc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C11H9BrN4/c1-16-6-7(12)10(15-16)11-13-8-4-2-3-5-9(8)14-11/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2912 kcal/mol

Physical Properties
Molecular Weight: 277.125 g/mol	logS: -3.87948	SlogP: 3.0851	Reactive groups: 0

Topological Properties
Globularity: 0.00502387	Sterimol/B1: 2.16715	Sterimol/B2: 2.51322	Sterimol/B3: 3.07821
Sterimol/B4: 6.34048	Sterimol/L: 14.0868

Surface and Volume Properties
Accessible surface: 448.134	Positive charged surface: 248.555	Negative charged surface: 199.58	Volume: 218.75
Hydrophobic surface: 374.29	Hydrophilic surface: 73.844

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.