MMsINC Database Search


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MMsINC code: MMs02164088

Type: Neutral
Formula: C₁₆H₁₀N₂O₅

SMILES:

O1c2c(c(N=Nc3ccccc3)c(O)cc2)C(=O)C=C1C(O)=O

InChI:

InChI=1/C16H10N2O5/c19-10-6-7-12-14(11(20)8-13(23-12)16(21)22)15(10)18-17-9-4-2-1-3-5-9/h1-8,19H,(H,21,22)/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.371 kcal/mol

Physical Properties
Molecular Weight: 310.265 g/mol	logS: -4.30728	SlogP: 3.3512	Reactive groups: 1

Topological Properties
Globularity: 0.181506	Sterimol/B1: 2.43744	Sterimol/B2: 2.51083	Sterimol/B3: 5.99907
Sterimol/B4: 6.09279	Sterimol/L: 14.4283

Surface and Volume Properties
Accessible surface: 483.201	Positive charged surface: 242.356	Negative charged surface: 240.845	Volume: 261.125
Hydrophobic surface: 319.685	Hydrophilic surface: 163.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02164089
MAYBRIDGE-ZINC04300836