MMsINC Database Search


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MMsINC code: MMs00180347

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1ccc(cc1)CNc1ncc(n1C)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H16BrN3O2/c1-22-15(13-4-7-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-2-5-14(19)6-3-12/h2-8,10H,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6464 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -5.48988	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0366032	Sterimol/B1: 2.87514	Sterimol/B2: 3.25565	Sterimol/B3: 4.11247
Sterimol/B4: 5.8845	Sterimol/L: 19.4481

Surface and Volume Properties
Accessible surface: 598.66	Positive charged surface: 353.968	Negative charged surface: 244.692	Volume: 322.875
Hydrophobic surface: 502.223	Hydrophilic surface: 96.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.