MMsINC Database Search


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MMsINC code: MMs00173516

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C16H14N2O3/c19-15(11-21-16(20)13-5-3-8-17-10-13)18-9-7-12-4-1-2-6-14(12)18/h1-6,8,10H,7,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0704 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -2.58278	SlogP: 1.82767	Reactive groups: 0

Topological Properties
Globularity: 0.00827732	Sterimol/B1: 2.38032	Sterimol/B2: 2.38078	Sterimol/B3: 2.67219
Sterimol/B4: 6.62156	Sterimol/L: 16.5862

Surface and Volume Properties
Accessible surface: 516.886	Positive charged surface: 335.485	Negative charged surface: 181.402	Volume: 265.75
Hydrophobic surface: 423.943	Hydrophilic surface: 92.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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.