MMsINC Database Search


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MMsINC code: MMs02102254

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

o1cccc1-c1nc(OCC)c(cc1)C(=O)N

InChI:

InChI=1/C12H12N2O3/c1-2-16-12-8(11(13)15)5-6-9(14-12)10-4-3-7-17-10/h3-7H,2H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9525 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -3.03034	SlogP: 1.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0128244	Sterimol/B1: 2.37492	Sterimol/B2: 2.37577	Sterimol/B3: 2.50707
Sterimol/B4: 8.29014	Sterimol/L: 12.8171

Surface and Volume Properties
Accessible surface: 449.093	Positive charged surface: 274.191	Negative charged surface: 174.902	Volume: 219.875
Hydrophobic surface: 302.659	Hydrophilic surface: 146.434

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.