MMsINC Database Search


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MMsINC code: MMs03235589

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C13H16N2O2/c1-13(8-16,9-17)15-7-10-6-14-12-5-3-2-4-11(10)12/h2-7,14,16-17H,8-9H2,1H3/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4281 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.69779	SlogP: 1.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0990438	Sterimol/B1: 2.35354	Sterimol/B2: 4.15262	Sterimol/B3: 5.39001
Sterimol/B4: 5.80999	Sterimol/L: 13.0186

Surface and Volume Properties
Accessible surface: 462.749	Positive charged surface: 305.46	Negative charged surface: 151.649	Volume: 233.25
Hydrophobic surface: 301.048	Hydrophilic surface: 161.701

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