MMsINC Database Search


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MMsINC code: MMs00389473

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O1c2c(ccc(O)c2N=Nc2ccc(cc2)C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C18H14N2O4/c1-10-9-16(23)24-18-14(10)7-8-15(22)17(18)20-19-13-5-3-12(4-6-13)11(2)21/h3-9,22H,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.834 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.94452	SlogP: 4.3325	Reactive groups: 0

Topological Properties
Globularity: 0.00510552	Sterimol/B1: 2.36336	Sterimol/B2: 2.48278	Sterimol/B3: 4.8753
Sterimol/B4: 5.53581	Sterimol/L: 17.3936

Surface and Volume Properties
Accessible surface: 556.188	Positive charged surface: 302.168	Negative charged surface: 254.02	Volume: 295.25
Hydrophobic surface: 418.982	Hydrophilic surface: 137.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.