MMsINC Database Search


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MMsINC code: MMs00589613

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1cc2c(ncnc2NCc2ccccc2)cc1

InChI:

InChI=1/C15H12BrN3/c16-12-6-7-14-13(8-12)15(19-10-18-14)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4134 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -5.10043	SlogP: 4.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0699178	Sterimol/B1: 3.6172	Sterimol/B2: 3.61784	Sterimol/B3: 5.33745
Sterimol/B4: 6.11879	Sterimol/L: 14.4904

Surface and Volume Properties
Accessible surface: 511.251	Positive charged surface: 257.32	Negative charged surface: 248.805	Volume: 264
Hydrophobic surface: 429.373	Hydrophilic surface: 81.878

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.