MMsINC Database Search


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MMsINC code: MMs01844056

Type: Neutral
Formula: C₁₉H₁₂BrN₃O₃

SMILES:

Brc1cc(ccc1)-c1nc(NC(=O)C)c2c(n1)-c1c(OC2=O)cccc1

InChI:

InChI=1/C19H12BrN3O3/c1-10(24)21-18-15-16(13-7-2-3-8-14(13)26-19(15)25)22-17(23-18)11-5-4-6-12(20)9-11/h2-9H,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8574 kcal/mol

Physical Properties
Molecular Weight: 410.227 g/mol	logS: -7.85998	SlogP: 4.0641	Reactive groups: 0

Topological Properties
Globularity: 0.00709743	Sterimol/B1: 1.97762	Sterimol/B2: 2.38051	Sterimol/B3: 2.41
Sterimol/B4: 12.7093	Sterimol/L: 14.8499

Surface and Volume Properties
Accessible surface: 591.398	Positive charged surface: 265.805	Negative charged surface: 314.65	Volume: 326.25
Hydrophobic surface: 469.854	Hydrophilic surface: 121.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.