MMsINC Database Search


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MMsINC code: MMs03152935

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0279 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.29037	SlogP: 2.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0416634	Sterimol/B1: 2.50974	Sterimol/B2: 3.29013	Sterimol/B3: 4.72836
Sterimol/B4: 5.11561	Sterimol/L: 16.4244

Surface and Volume Properties
Accessible surface: 504.381	Positive charged surface: 354.422	Negative charged surface: 149.96	Volume: 253.625
Hydrophobic surface: 421.244	Hydrophilic surface: 83.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.