MMsINC Database Search


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MMsINC code: MMs02989573

Type: Neutral
Formula: C₁₈H₁₂BrN₃

SMILES:

Brc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H12BrN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2407 kcal/mol

Physical Properties
Molecular Weight: 350.219 g/mol	logS: -6.42176	SlogP: 4.63198	Reactive groups: 0

Topological Properties
Globularity: 0.0331974	Sterimol/B1: 2.87096	Sterimol/B2: 3.23273	Sterimol/B3: 3.30089
Sterimol/B4: 7.35738	Sterimol/L: 16.0318

Surface and Volume Properties
Accessible surface: 554.04	Positive charged surface: 239.588	Negative charged surface: 304.481	Volume: 299.5
Hydrophobic surface: 418.82	Hydrophilic surface: 135.22

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.