MMsINC Database Search


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MMsINC code: MMs01158326

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCC=C)C

InChI:

InChI=1/C13H16N2O2/c1-4-9-14-13(17-3)15-12(16)11-8-6-5-7-10(11)2/h4-8H,1,9H2,2-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6962 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.06006	SlogP: 1.91322	Reactive groups: 0

Topological Properties
Globularity: 0.179873	Sterimol/B1: 2.29544	Sterimol/B2: 3.43875	Sterimol/B3: 5.70294
Sterimol/B4: 7.21831	Sterimol/L: 12.568

Surface and Volume Properties
Accessible surface: 490.539	Positive charged surface: 321.437	Negative charged surface: 169.101	Volume: 237.5
Hydrophobic surface: 390.802	Hydrophilic surface: 99.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.