MMsINC Database Search


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MMsINC code: MMs00729524

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OCCCNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C12H14N2O2/c15-7-3-6-13-12(16)11-8-9-4-1-2-5-10(9)14-11/h1-2,4-5,8,14-15H,3,6-7H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0595 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.97306	SlogP: 1.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0100522	Sterimol/B1: 2.37386	Sterimol/B2: 2.37669	Sterimol/B3: 4.10318
Sterimol/B4: 4.14936	Sterimol/L: 16.3285

Surface and Volume Properties
Accessible surface: 461.622	Positive charged surface: 290.25	Negative charged surface: 165.807	Volume: 215.75
Hydrophobic surface: 336.661	Hydrophilic surface: 124.961

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.