MMsINC Database Search


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MMsINC code: MMs02327340

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OCCNC(=O)c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C12H14N2O2/c1-8-9-4-2-3-5-10(9)14-11(8)12(16)13-6-7-15/h2-5,14-15H,6-7H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5409 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.93176	SlogP: 1.19842	Reactive groups: 0

Topological Properties
Globularity: 0.019943	Sterimol/B1: 1.969	Sterimol/B2: 2.62596	Sterimol/B3: 2.6936
Sterimol/B4: 7.25285	Sterimol/L: 14.2928

Surface and Volume Properties
Accessible surface: 445.426	Positive charged surface: 290.524	Negative charged surface: 149.5	Volume: 213.75
Hydrophobic surface: 335.337	Hydrophilic surface: 110.089

Pharmacophoric Properties
Hydrogen bond donors: 3	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.