MMsINC Database Search


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MMsINC code: MMs01242040

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OCC(\N=C\c1c2c([nH]c1)cccc2)(CO)CO

InChI:

InChI=1/C13H16N2O3/c16-7-13(8-17,9-18)15-6-10-5-14-12-4-2-1-3-11(10)12/h1-6,14,16-18H,7-9H2/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9291 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.16804	SlogP: 0.3025	Reactive groups: 0

Topological Properties
Globularity: 0.135977	Sterimol/B1: 2.55616	Sterimol/B2: 4.53987	Sterimol/B3: 4.56458
Sterimol/B4: 6.98574	Sterimol/L: 13.0187

Surface and Volume Properties
Accessible surface: 477.294	Positive charged surface: 323.922	Negative charged surface: 147.529	Volume: 240.25
Hydrophobic surface: 288.73	Hydrophilic surface: 188.564

Pharmacophoric Properties
Hydrogen bond donors: 4	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.