MMsINC Database Search


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MMsINC code: MMs03087215

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OCCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H12N2O2/c15-8-7-13-12(16)11-6-5-9-3-1-2-4-10(9)14-11/h1-6,15H,7-8H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0927 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.06993	SlogP: 0.9569	Reactive groups: 0

Topological Properties
Globularity: 0.0156389	Sterimol/B1: 2.54277	Sterimol/B2: 2.77439	Sterimol/B3: 3.54779
Sterimol/B4: 5.61971	Sterimol/L: 14.0794

Surface and Volume Properties
Accessible surface: 440.17	Positive charged surface: 275.868	Negative charged surface: 158.766	Volume: 209.125
Hydrophobic surface: 324.425	Hydrophilic surface: 115.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.