MMsINC Database Search


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MMsINC code: MMs01637583

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

Oc1c(O)c(O)ccc1\C=N\N=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H16N2O4/c24-17-12-11-16(20(26)21(17)27)13-22-23-18(14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13,24,26-27H/b22-13+,23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.953 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.8051	SlogP: 3.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0251219	Sterimol/B1: 2.39823	Sterimol/B2: 2.841	Sterimol/B3: 2.88614
Sterimol/B4: 9.77545	Sterimol/L: 16.7433

Surface and Volume Properties
Accessible surface: 597.977	Positive charged surface: 351.514	Negative charged surface: 246.463	Volume: 335.25
Hydrophobic surface: 437.613	Hydrophilic surface: 160.364

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: no related molecules available.