MMsINC Database Search


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MMsINC code: MMs01050290

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1nc(cc1C(=O)NC1CCCC1)-c1ccccc1O

InChI:

InChI=1/C15H16N2O3/c18-13-8-4-3-7-11(13)12-9-14(20-17-12)15(19)16-10-5-1-2-6-10/h3-4,7-10,18H,1-2,5-6H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5511 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.31943	SlogP: 2.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0320653	Sterimol/B1: 2.46681	Sterimol/B2: 3.45025	Sterimol/B3: 3.55569
Sterimol/B4: 5.54964	Sterimol/L: 17.128

Surface and Volume Properties
Accessible surface: 516.187	Positive charged surface: 320.281	Negative charged surface: 195.906	Volume: 259.75
Hydrophobic surface: 406.475	Hydrophilic surface: 109.712

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.