MMsINC Database Search


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MMsINC code: MMs00584412

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

Brc1cc(C(=O)N\N=C\c2cccnc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2832 kcal/mol

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

Topological Properties
Globularity: 0.00124337	Sterimol/B1: 2.21106	Sterimol/B2: 2.23012	Sterimol/B3: 4.9111
Sterimol/B4: 4.92521	Sterimol/L: 16.3154

Surface and Volume Properties
Accessible surface: 507.042	Positive charged surface: 271.211	Negative charged surface: 235.831	Volume: 256.625
Hydrophobic surface: 381.551	Hydrophilic surface: 125.491

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

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Ions/Tautomers related molecules: no related molecules available.