MMsINC Database Search


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MMsINC code: MMs00749914

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₃

SMILES:

Brc1cc(\C=N/N=C\c2c(O)c(ncc2CO)C)c(O)cc1

InChI:

InChI=1/C15H14BrN3O3/c1-9-15(22)13(11(8-20)5-17-9)7-19-18-6-10-4-12(16)2-3-14(10)21/h2-7,20-22H,8H2,1H3/b18-6-,19-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.716 kcal/mol

Physical Properties
Molecular Weight: 364.199 g/mol	logS: -2.68566	SlogP: 2.77542	Reactive groups: 0

Topological Properties
Globularity: 0.111351	Sterimol/B1: 2.07986	Sterimol/B2: 4.68147	Sterimol/B3: 4.69935
Sterimol/B4: 8.3959	Sterimol/L: 14.0083

Surface and Volume Properties
Accessible surface: 555.573	Positive charged surface: 331.796	Negative charged surface: 223.777	Volume: 294
Hydrophobic surface: 388.469	Hydrophilic surface: 167.104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.