MMsINC Database Search


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MMsINC code: MMs00855530

Type: Tautomer
Formula: C₁₄H₁₁BrN₂

SMILES:

Brc1cc(ccc1)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C14H11BrN2/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6592 kcal/mol

Physical Properties
Molecular Weight: 287.16 g/mol	logS: -5.47464	SlogP: 4.362	Reactive groups: 0

Topological Properties
Globularity: 0.0216735	Sterimol/B1: 2.08459	Sterimol/B2: 2.26263	Sterimol/B3: 3.50259
Sterimol/B4: 6.36222	Sterimol/L: 13.7186

Surface and Volume Properties
Accessible surface: 461.531	Positive charged surface: 221.185	Negative charged surface: 240.346	Volume: 240.625
Hydrophobic surface: 441.259	Hydrophilic surface: 20.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00855529
CHEMDIV-ZINC00572624