MMsINC Database Search


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MMsINC code: MMs00962058

Type: Neutral
Formula: C₂₀H₁₆BrN₃O

SMILES:

Brc1ccccc1NC1N(C(=O)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C20H16BrN3O/c1-13-10-11-22-18(12-13)24-19(23-17-9-5-4-8-16(17)21)14-6-2-3-7-15(14)20(24)25/h2-12,19,23H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6562 kcal/mol

Physical Properties
Molecular Weight: 394.272 g/mol	logS: -5.46024	SlogP: 5.01912	Reactive groups: 0

Topological Properties
Globularity: 0.099182	Sterimol/B1: 2.94871	Sterimol/B2: 5.09349	Sterimol/B3: 5.88363
Sterimol/B4: 7.6008	Sterimol/L: 13.8138

Surface and Volume Properties
Accessible surface: 586.11	Positive charged surface: 301.345	Negative charged surface: 284.765	Volume: 337.125
Hydrophobic surface: 531.74	Hydrophilic surface: 54.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.