MMsINC Database Search


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MMsINC code: MMs01260040

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H14N2O4/c21-16(13-6-2-1-3-7-13)11-24-17(22)10-20-12-19-15-9-5-4-8-14(15)18(20)23/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1723 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.48916	SlogP: 2.2283	Reactive groups: 1

Topological Properties
Globularity: 0.0449106	Sterimol/B1: 3.0835	Sterimol/B2: 3.54498	Sterimol/B3: 4.11946
Sterimol/B4: 5.58351	Sterimol/L: 18.8529

Surface and Volume Properties
Accessible surface: 576.058	Positive charged surface: 325.117	Negative charged surface: 250.941	Volume: 295.5
Hydrophobic surface: 430.762	Hydrophilic surface: 145.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.