MMsINC Database Search


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MMsINC code: MMs02711380

Type: Neutral
Formula: C₁₆H₁₂BrN₅

SMILES:

Brc1ccc(cc1)CN(n1cnnc1)c1ccc(cc1)C#N

InChI:

InChI=1/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8535 kcal/mol

Physical Properties
Molecular Weight: 354.211 g/mol	logS: -4.68334	SlogP: 3.64858	Reactive groups: 0

Topological Properties
Globularity: 0.181382	Sterimol/B1: 3.48978	Sterimol/B2: 3.91168	Sterimol/B3: 5.54159
Sterimol/B4: 5.78179	Sterimol/L: 14.76

Surface and Volume Properties
Accessible surface: 544.105	Positive charged surface: 251.439	Negative charged surface: 292.666	Volume: 297.625
Hydrophobic surface: 400.764	Hydrophilic surface: 143.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.