MMsINC Database Search


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MMsINC code: MMs00974129

Type: Neutral
Formula: C₂₀H₁₆BrN₃O

SMILES:

Brc1ccc(nc1)NC1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H16BrN3O/c21-15-10-11-18(22-12-15)23-19-16-8-4-5-9-17(16)20(25)24(19)13-14-6-2-1-3-7-14/h1-12,19H,13H2,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2774 kcal/mol

Physical Properties
Molecular Weight: 394.272 g/mol	logS: -4.93036	SlogP: 4.9727	Reactive groups: 0

Topological Properties
Globularity: 0.171333	Sterimol/B1: 2.24579	Sterimol/B2: 3.23805	Sterimol/B3: 5.22504
Sterimol/B4: 9.48925	Sterimol/L: 14.6532

Surface and Volume Properties
Accessible surface: 572.241	Positive charged surface: 279.465	Negative charged surface: 292.776	Volume: 335.875
Hydrophobic surface: 503.466	Hydrophilic surface: 68.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.