MMsINC Database Search


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MMsINC code: MMs00529149

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C(C(=O)NCC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O2/c1-2-13-12(16)11(15)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,2H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1855 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.47947	SlogP: 1.4867	Reactive groups: 0

Topological Properties
Globularity: 0.0083139	Sterimol/B1: 2.37772	Sterimol/B2: 2.37772	Sterimol/B3: 3.61013
Sterimol/B4: 4.83461	Sterimol/L: 15.2302

Surface and Volume Properties
Accessible surface: 435.494	Positive charged surface: 257.764	Negative charged surface: 171.191	Volume: 208.375
Hydrophobic surface: 290.062	Hydrophilic surface: 145.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.