MMsINC Database Search


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MMsINC code: MMs03298802

Type: Neutral
Formula: C₁₅H₁₀BrN₃O₃

SMILES:

Brc1cc(C(=O)N=Nc2c3c([nH]c2O)cccc3)c(O)cc1

InChI:

InChI=1/C15H10BrN3O3/c16-8-5-6-12(20)10(7-8)14(21)19-18-13-9-3-1-2-4-11(9)17-15(13)22/h1-7,17,20,22H/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7195 kcal/mol

Physical Properties
Molecular Weight: 360.167 g/mol	logS: -4.57668	SlogP: 4.2657	Reactive groups: 0

Topological Properties
Globularity: 0.00263449	Sterimol/B1: 2.17672	Sterimol/B2: 2.20405	Sterimol/B3: 2.79433
Sterimol/B4: 7.13402	Sterimol/L: 16.4674

Surface and Volume Properties
Accessible surface: 543.94	Positive charged surface: 238.208	Negative charged surface: 299.888	Volume: 279.75
Hydrophobic surface: 399.88	Hydrophilic surface: 144.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.