MMsINC Database Search


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MMsINC code: MMs01972214

Type: Neutral
Formula: C₁₂H₁₀BrN₃O

SMILES:

Brc1ccc(NC(=O)Nc2ccncc2)cc1

InChI:

InChI=1/C12H10BrN3O/c13-9-1-3-10(4-2-9)15-12(17)16-11-5-7-14-8-6-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6968 kcal/mol

Physical Properties
Molecular Weight: 292.136 g/mol	logS: -3.0843	SlogP: 3.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0375158	Sterimol/B1: 2.35693	Sterimol/B2: 2.45797	Sterimol/B3: 3.28161
Sterimol/B4: 5.19516	Sterimol/L: 15.7383

Surface and Volume Properties
Accessible surface: 469.372	Positive charged surface: 256.302	Negative charged surface: 213.07	Volume: 233.75
Hydrophobic surface: 394.245	Hydrophilic surface: 75.127

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