MMsINC Database Search


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MMsINC code: MMs00580653

Type: Neutral
Formula: C₁₈H₁₄BrN₃O₃

SMILES:

Brc1cn(nc1)-c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C18H14BrN3O3/c19-13-10-20-22(11-13)15-4-1-12(2-5-15)18(23)21-14-3-6-16-17(9-14)25-8-7-24-16/h1-6,9-11H,7-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.773 kcal/mol

Physical Properties
Molecular Weight: 400.232 g/mol	logS: -4.84877	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0125295	Sterimol/B1: 2.13094	Sterimol/B2: 2.41802	Sterimol/B3: 3.66484
Sterimol/B4: 5.75777	Sterimol/L: 20.7838

Surface and Volume Properties
Accessible surface: 613.471	Positive charged surface: 326.807	Negative charged surface: 286.663	Volume: 325.5
Hydrophobic surface: 526.699	Hydrophilic surface: 86.772

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.