MMsINC Database Search


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MMsINC code: MMs01360067

Type: Tautomer
Formula: C₁₂H₁₀BrN₃O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)C(C(=N)C)C#N)=O

InChI:

InChI=1/C12H10BrN3O3/c1-7(15)10(3-14)11(17)6-19-12(18)8-2-9(13)5-16-4-8/h2,4-5,10,15H,6H2,1H3/b15-7+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3268 kcal/mol

Physical Properties
Molecular Weight: 324.134 g/mol	logS: -2.60353	SlogP: 1.74945	Reactive groups: 1

Topological Properties
Globularity: 0.0323939	Sterimol/B1: 2.20553	Sterimol/B2: 3.51995	Sterimol/B3: 4.02006
Sterimol/B4: 4.877	Sterimol/L: 16.9012

Surface and Volume Properties
Accessible surface: 517.012	Positive charged surface: 263.876	Negative charged surface: 253.136	Volume: 254.25
Hydrophobic surface: 327.538	Hydrophilic surface: 189.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01360065
ENAMINE-ZINC03304024