MMsINC Database Search


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MMsINC code: MMs00596414

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C(=O)c1c(C(OC)=O)c(n(Cc2cccnc2)c1C)C)C

InChI:

InChI=1/C16H18N2O4/c1-10-13(15(19)21-3)14(16(20)22-4)11(2)18(10)9-12-6-5-7-17-8-12/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9877 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -1.62211	SlogP: 2.38784	Reactive groups: 0

Topological Properties
Globularity: 0.190353	Sterimol/B1: 2.51057	Sterimol/B2: 2.68547	Sterimol/B3: 5.45537
Sterimol/B4: 8.07668	Sterimol/L: 12.8831

Surface and Volume Properties
Accessible surface: 550.384	Positive charged surface: 381.645	Negative charged surface: 168.739	Volume: 292.25
Hydrophobic surface: 445.855	Hydrophilic surface: 104.529

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.