MMsINC Database Search


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MMsINC code: MMs01583280

Type: Tautomer
Formula: C₁₅H₁₂BrN₅

SMILES:

Brc1ccccc1C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C15H12BrN5/c16-10-6-2-1-5-9(10)13-19-14(17)20-15-18-11-7-3-4-8-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0547 kcal/mol

Physical Properties
Molecular Weight: 342.2 g/mol	logS: -5.43226	SlogP: 3.1814	Reactive groups: 0

Topological Properties
Globularity: 0.191592	Sterimol/B1: 2.45739	Sterimol/B2: 3.03244	Sterimol/B3: 6.35184
Sterimol/B4: 7.9149	Sterimol/L: 12.0963

Surface and Volume Properties
Accessible surface: 500.891	Positive charged surface: 261.981	Negative charged surface: 238.91	Volume: 277.125
Hydrophobic surface: 360.456	Hydrophilic surface: 140.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01583279
ENAMINE-ZINC05072157