MMsINC Database Search


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MMsINC code: MMs03169306

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1C(OCC)=O

InChI:

InChI=1/C15H14N2O3/c1-2-20-15(19)13-10-12(8-9-14(13)18)17-16-11-6-4-3-5-7-11/h3-10,18H,2H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6963 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.62467	SlogP: 3.9843	Reactive groups: 0

Topological Properties
Globularity: 0.00677933	Sterimol/B1: 1.969	Sterimol/B2: 2.38428	Sterimol/B3: 2.41498
Sterimol/B4: 8.61117	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 535.574	Positive charged surface: 326.305	Negative charged surface: 209.27	Volume: 260.625
Hydrophobic surface: 435.745	Hydrophilic surface: 99.829

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.