MMsINC Database Search


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MMsINC code: MMs00213986

Type: Neutral
Formula: C₁₈H₁₈BrN₃O₃

SMILES:

BrC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccc(O)cc1O

InChI:

InChI=1/C18H18BrN3O3/c19-11-3-6-16-21-17(14-5-4-12(23)8-15(14)24)18(22(16)10-11)20-9-13-2-1-7-25-13/h3-6,8,10,13,20,23-24H,1-2,7,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.599 kcal/mol

Physical Properties
Molecular Weight: 404.264 g/mol	logS: -4.24882	SlogP: 3.8812	Reactive groups: 0

Topological Properties
Globularity: 0.0328937	Sterimol/B1: 2.60791	Sterimol/B2: 3.03969	Sterimol/B3: 3.34626
Sterimol/B4: 9.987	Sterimol/L: 14.6874

Surface and Volume Properties
Accessible surface: 600.876	Positive charged surface: 345.911	Negative charged surface: 254.965	Volume: 331
Hydrophobic surface: 485.593	Hydrophilic surface: 115.283

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