MMsINC Database Search


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MMsINC code: MMs00110031

Type: Tautomer
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)N\N=C/c1ccc(O)cc1

InChI:

InChI=1/C13H10BrN3O2/c14-11-5-10(7-15-8-11)13(19)17-16-6-9-1-3-12(18)4-2-9/h1-8,18H,(H,17,19)/b16-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.217 kcal/mol

Physical Properties
Molecular Weight: 320.146 g/mol	logS: -3.00845	SlogP: 2.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0321955	Sterimol/B1: 2.15391	Sterimol/B2: 3.3085	Sterimol/B3: 4.46644
Sterimol/B4: 4.75586	Sterimol/L: 15.4957

Surface and Volume Properties
Accessible surface: 493.115	Positive charged surface: 248.836	Negative charged surface: 244.279	Volume: 252.125
Hydrophobic surface: 343.56	Hydrophilic surface: 149.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00110030
ASINEX-ZINC00289410