MMsINC Database Search


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MMsINC code: MMs01231935

Type: Neutral
Formula: C₁₃H₉BrN₄

SMILES:

Brc1cc(ccc1)-c1nc([nH]n1)-c1ncccc1

InChI:

InChI=1/C13H9BrN4/c14-10-5-3-4-9(8-10)12-16-13(18-17-12)11-6-1-2-7-15-11/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4175 kcal/mol

Physical Properties
Molecular Weight: 301.147 g/mol	logS: -5.15575	SlogP: 3.2962	Reactive groups: 0

Topological Properties
Globularity: 4.17441e-07	Sterimol/B1: 2.16366	Sterimol/B2: 2.16834	Sterimol/B3: 4.00716
Sterimol/B4: 5.67683	Sterimol/L: 15.1975

Surface and Volume Properties
Accessible surface: 483.19	Positive charged surface: 239.852	Negative charged surface: 243.338	Volume: 244.25
Hydrophobic surface: 402.424	Hydrophilic surface: 80.766

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.