MMsINC Database Search


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MMsINC code: MMs00884799

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C21H16BrN3O/c1-14-3-2-12-25-13-19(24-20(14)25)15-6-10-18(11-7-15)23-21(26)16-4-8-17(22)9-5-16/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7168 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -6.08823	SlogP: 5.4525	Reactive groups: 0

Topological Properties
Globularity: 0.00858317	Sterimol/B1: 1.969	Sterimol/B2: 2.43015	Sterimol/B3: 3.11694
Sterimol/B4: 6.79196	Sterimol/L: 21.5578

Surface and Volume Properties
Accessible surface: 645.522	Positive charged surface: 301.76	Negative charged surface: 343.762	Volume: 351.625
Hydrophobic surface: 585.511	Hydrophilic surface: 60.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.