MMsINC Database Search


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MMsINC code: MMs01572541

Type: Tautomer
Formula: C₁₂H₁₀BrN₃O₃

SMILES:

Brc1cc(C(O)=O)c(N=Nc2c(noc2C)C)cc1

InChI:

InChI=1/C12H10BrN3O3/c1-6-11(7(2)19-16-6)15-14-10-4-3-8(13)5-9(10)12(17)18/h3-5H,1-2H3,(H,17,18)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3411 kcal/mol

Physical Properties
Molecular Weight: 324.134 g/mol	logS: -3.6106	SlogP: 4.16754	Reactive groups: 0

Topological Properties
Globularity: 0.0119236	Sterimol/B1: 2.50362	Sterimol/B2: 2.5115	Sterimol/B3: 2.99665
Sterimol/B4: 6.91148	Sterimol/L: 13.968

Surface and Volume Properties
Accessible surface: 489.567	Positive charged surface: 229.604	Negative charged surface: 259.963	Volume: 247.5
Hydrophobic surface: 388.72	Hydrophilic surface: 100.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs01572540
ENAMINE-ZINC04986500