MMsINC Database Search


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MMsINC code: MMs00505585

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1c2c(OCC1CC(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C15H14N2O3/c18-15(17-14-7-3-4-8-16-14)9-11-10-19-12-5-1-2-6-13(12)20-11/h1-8,11H,9-10H2,(H,16,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5309 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.56595	SlogP: 2.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0299434	Sterimol/B1: 2.8438	Sterimol/B2: 2.85236	Sterimol/B3: 3.26611
Sterimol/B4: 5.93392	Sterimol/L: 16.3049

Surface and Volume Properties
Accessible surface: 508.661	Positive charged surface: 337.424	Negative charged surface: 171.237	Volume: 252
Hydrophobic surface: 437.858	Hydrophilic surface: 70.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.