MMsINC Database Search


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MMsINC code: MMs02191901

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

Oc1c(\C=N\NC(=O)c2ccccc2C)c(cnc1C)CO

InChI:

InChI=1/C16H17N3O3/c1-10-5-3-4-6-13(10)16(22)19-18-8-14-12(9-20)7-17-11(2)15(14)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.542 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.47639	SlogP: 1.92664	Reactive groups: 0

Topological Properties
Globularity: 0.00900652	Sterimol/B1: 2.31532	Sterimol/B2: 2.48315	Sterimol/B3: 2.82471
Sterimol/B4: 7.76846	Sterimol/L: 15.912

Surface and Volume Properties
Accessible surface: 551.897	Positive charged surface: 374.041	Negative charged surface: 177.856	Volume: 287
Hydrophobic surface: 400.907	Hydrophilic surface: 150.99

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.