MMsINC Database Search


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MMsINC code: MMs02023325

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O3/c18-14(15(19)17-8-10-4-3-7-20-10)12-9-16-13-6-2-1-5-11(12)13/h1-2,5-6,9-10,16H,3-4,7-8H2,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5441 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.84728	SlogP: 1.6458	Reactive groups: 0

Topological Properties
Globularity: 0.0173061	Sterimol/B1: 2.50677	Sterimol/B2: 2.8661	Sterimol/B3: 3.30864
Sterimol/B4: 6.00644	Sterimol/L: 17.3907

Surface and Volume Properties
Accessible surface: 516.672	Positive charged surface: 331.573	Negative charged surface: 179.255	Volume: 259.875
Hydrophobic surface: 386.188	Hydrophilic surface: 130.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.