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MMsINC code: MMs03451744

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

OC(=O)c1ccccc1N=Nc1ccc(NCCO)cc1

InChI:

InChI=1/C15H15N3O3/c19-10-9-16-11-5-7-12(8-6-11)17-18-14-4-2-1-3-13(14)15(20)21/h1-8,16,19H,9-10H2,(H,20,21)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8921 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.841	SlogP: 3.2044	Reactive groups: 0

Topological Properties
Globularity: 0.00727758	Sterimol/B1: 2.55111	Sterimol/B2: 2.78395	Sterimol/B3: 3.99717
Sterimol/B4: 6.06202	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 534.555	Positive charged surface: 332.184	Negative charged surface: 202.37	Volume: 270.25
Hydrophobic surface: 383.469	Hydrophilic surface: 151.086

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03451745
PUBCHEM-ZINC05933876