MMsINC Database Search


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MMsINC code: MMs03217436

Type: Neutral
Formula: C₉H₁₃NO₃

SMILES:

OCC(CO)(CO)c1cccnc1

InChI:

InChI=1/C9H13NO3/c11-5-9(6-12,7-13)8-2-1-3-10-4-8/h1-4,11-13H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.144 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: 0.69673	SlogP: -0.7037	Reactive groups: 0

Topological Properties
Globularity: 0.258685	Sterimol/B1: 3.07458	Sterimol/B2: 3.51774	Sterimol/B3: 4.03173
Sterimol/B4: 5.31534	Sterimol/L: 10.5148

Surface and Volume Properties
Accessible surface: 364.201	Positive charged surface: 296.204	Negative charged surface: 67.9966	Volume: 175.75
Hydrophobic surface: 229.663	Hydrophilic surface: 134.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.