MMsINC Database Search


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MMsINC code: MMs00860106

Type: Neutral
Formula: C₁₈H₁₈BrN₃O₂

SMILES:

Brc1cc2c(ncnc2NCCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C18H18BrN3O2/c1-23-16-6-3-12(9-17(16)24-2)7-8-20-18-14-10-13(19)4-5-15(14)21-11-22-18/h3-6,9-11H,7-8H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1902 kcal/mol

Physical Properties
Molecular Weight: 388.265 g/mol	logS: -5.26266	SlogP: 4.06407	Reactive groups: 0

Topological Properties
Globularity: 0.0882605	Sterimol/B1: 2.22512	Sterimol/B2: 4.9574	Sterimol/B3: 5.49108
Sterimol/B4: 7.18788	Sterimol/L: 18.3901

Surface and Volume Properties
Accessible surface: 634.273	Positive charged surface: 403.221	Negative charged surface: 225.103	Volume: 332.5
Hydrophobic surface: 530.249	Hydrophilic surface: 104.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.