MMsINC Database Search


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MMsINC code: MMs02191886

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂

SMILES:

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

InChI:

InChI=1/C13H10BrN3O2/c14-10-1-2-12(18)11(7-10)13(19)17-16-8-9-3-5-15-6-4-9/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)=78.8154 kcal/mol

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

Topological Properties
Globularity: 0.00134894	Sterimol/B1: 2.15008	Sterimol/B2: 2.27157	Sterimol/B3: 4.87176
Sterimol/B4: 4.94826	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 509.519	Positive charged surface: 276.635	Negative charged surface: 232.885	Volume: 253.875
Hydrophobic surface: 384.12	Hydrophilic surface: 125.399

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.