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MMsINC code: MMs01920691

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1c(cc(N=Nc2ccccc2C(O)=O)cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4232 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.20607	SlogP: 4.12264	Reactive groups: 0

Topological Properties
Globularity: 0.0083291	Sterimol/B1: 2.50996	Sterimol/B2: 2.5147	Sterimol/B3: 2.56555
Sterimol/B4: 7.26998	Sterimol/L: 14.5203

Surface and Volume Properties
Accessible surface: 505.633	Positive charged surface: 299.874	Negative charged surface: 205.758	Volume: 258.625
Hydrophobic surface: 387.026	Hydrophilic surface: 118.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01920692
IBS-ZINC05067020