MMsINC Database Search


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MMsINC code: MMs01885599

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1ccccc1N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C15H17N3O3/c1-10-15(20)12(11(9-19)7-16-10)8-17-18-13-5-3-4-6-14(13)21-2/h3-8,18-20H,9H2,1-2H3/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.235 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -1.52161	SlogP: 2.30892	Reactive groups: 0

Topological Properties
Globularity: 0.00981663	Sterimol/B1: 2.00222	Sterimol/B2: 2.45081	Sterimol/B3: 2.51555
Sterimol/B4: 8.58619	Sterimol/L: 14.392

Surface and Volume Properties
Accessible surface: 537.713	Positive charged surface: 399.449	Negative charged surface: 138.263	Volume: 274.625
Hydrophobic surface: 408.784	Hydrophilic surface: 128.929

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.