MMsINC Database Search


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MMsINC code: MMs00202928

Type: Tautomer
Formula: C₁₀H₁₀BrN₃

SMILES:

Brc1cc(ccc1)-c1n(C)c(nc1)N

InChI:

InChI=1/C10H10BrN3/c1-14-9(6-13-10(14)12)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3784 kcal/mol

Physical Properties
Molecular Weight: 252.115 g/mol	logS: -3.6913	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.0193454	Sterimol/B1: 2.12331	Sterimol/B2: 2.91437	Sterimol/B3: 3.59186
Sterimol/B4: 5.95469	Sterimol/L: 12.2214

Surface and Volume Properties
Accessible surface: 406.83	Positive charged surface: 221.892	Negative charged surface: 184.937	Volume: 201.625
Hydrophobic surface: 308.526	Hydrophilic surface: 98.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00202927
ASINEX-ZINC00873782