MMsINC Database Search


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MMsINC code: MMs00078509

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2NCCc2ccccc2)cc1

InChI:

InChI=1/C16H14BrN3/c17-13-6-7-15-14(10-13)16(20-11-19-15)18-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8295 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.1619	SlogP: 4.04687	Reactive groups: 0

Topological Properties
Globularity: 0.0511758	Sterimol/B1: 3.61721	Sterimol/B2: 3.61767	Sterimol/B3: 4.92661
Sterimol/B4: 5.96796	Sterimol/L: 16.4428

Surface and Volume Properties
Accessible surface: 547.818	Positive charged surface: 284.758	Negative charged surface: 257.105	Volume: 283.125
Hydrophobic surface: 461.366	Hydrophilic surface: 86.452

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.