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MMsINC code: MMs03779891

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1c(cc(cc1N=Nc1ccccc1C(O)=O)C)C

InChI:

InChI=1/C15H14N2O3/c1-9-7-10(2)14(18)13(8-9)17-16-12-6-4-3-5-11(12)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)=72.0765 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.51952	SlogP: 4.12264	Reactive groups: 0

Topological Properties
Globularity: 0.00889585	Sterimol/B1: 2.21466	Sterimol/B2: 2.42095	Sterimol/B3: 2.50602
Sterimol/B4: 7.63409	Sterimol/L: 14.5372

Surface and Volume Properties
Accessible surface: 506.221	Positive charged surface: 299.139	Negative charged surface: 207.082	Volume: 258.25
Hydrophobic surface: 385.326	Hydrophilic surface: 120.895

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

MMs03779892
PUBCHEM-ZINC06521519