MMsINC Database Search


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MMsINC code: MMs00859260

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.197 kcal/mol

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

Topological Properties
Globularity: 0.00947008	Sterimol/B1: 2.43453	Sterimol/B2: 2.48397	Sterimol/B3: 3.98866
Sterimol/B4: 6.79692	Sterimol/L: 20.0731

Surface and Volume Properties
Accessible surface: 637.185	Positive charged surface: 310.815	Negative charged surface: 326.37	Volume: 347.625
Hydrophobic surface: 589.412	Hydrophilic surface: 47.773

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.