MMsINC Database Search


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MMsINC code: MMs01559864

Type: Neutral
Formula: C₁₈H₁₄BrN₅O

SMILES:

Brc1cc(ccc1)C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14BrN5O/c1-11-9-16(22-17(25)12-5-4-6-13(19)10-12)24(23-11)18-20-14-7-2-3-8-15(14)21-18/h2-10H,1H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0503 kcal/mol

Physical Properties
Molecular Weight: 396.248 g/mol	logS: -6.24526	SlogP: 4.07182	Reactive groups: 0

Topological Properties
Globularity: 0.00344179	Sterimol/B1: 1.969	Sterimol/B2: 2.16657	Sterimol/B3: 2.51217
Sterimol/B4: 12.1669	Sterimol/L: 15.644

Surface and Volume Properties
Accessible surface: 594.606	Positive charged surface: 277.638	Negative charged surface: 316.968	Volume: 329.375
Hydrophobic surface: 516.641	Hydrophilic surface: 77.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.