MMsINC Database Search


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MMsINC code: MMs00858573

Type: Neutral
Formula: C₁₇H₁₂BrN₅

SMILES:

Brc1ccccc1Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C17H12BrN5/c18-14-8-4-5-9-15(14)22-16-13-10-21-23(17(13)20-11-19-16)12-6-2-1-3-7-12/h1-11H,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.768 kcal/mol

Physical Properties
Molecular Weight: 366.222 g/mol	logS: -6.0748	SlogP: 4.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0228434	Sterimol/B1: 2.8276	Sterimol/B2: 3.43689	Sterimol/B3: 3.87915
Sterimol/B4: 5.48903	Sterimol/L: 17.3385

Surface and Volume Properties
Accessible surface: 550.536	Positive charged surface: 283.333	Negative charged surface: 261.126	Volume: 302.25
Hydrophobic surface: 488.059	Hydrophilic surface: 62.477

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.