MMsINC Database Search


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MMsINC code: MMs01729171

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

Brc1cc(\C=N\NC(=O)c2ccncc2)c(O)cc1

InChI:

InChI=1/C13H10BrN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/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)=79.5188 kcal/mol

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

Topological Properties
Globularity: 0.0014429	Sterimol/B1: 2.12217	Sterimol/B2: 2.24426	Sterimol/B3: 3.49309
Sterimol/B4: 4.81455	Sterimol/L: 16.5837

Surface and Volume Properties
Accessible surface: 504.524	Positive charged surface: 274.998	Negative charged surface: 229.526	Volume: 253
Hydrophobic surface: 386.494	Hydrophilic surface: 118.03

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.