MMsINC Database Search


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MMsINC code: MMs02140212

Type: Neutral
Formula: C₁₄H₁₀BrN₃

SMILES:

Brc1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C14H10BrN3/c15-10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0819 kcal/mol

Physical Properties
Molecular Weight: 300.159 g/mol	logS: -5.15639	SlogP: 4.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0211405	Sterimol/B1: 2.412	Sterimol/B2: 2.4772	Sterimol/B3: 2.90938
Sterimol/B4: 6.45357	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 470.733	Positive charged surface: 226.308	Negative charged surface: 239.018	Volume: 245.875
Hydrophobic surface: 397.509	Hydrophilic surface: 73.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.