MMsINC Database Search


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MMsINC code: MMs01073088

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)\C=N\c1ccc(\N=C\c2cc(O)c(O)cc2)cc1

InChI:

InChI=1/C20H16N2O4/c23-17-7-1-13(9-19(17)25)11-21-15-3-5-16(6-4-15)22-12-14-2-8-18(24)20(26)10-14/h1-12,23-26H/b21-11+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.595 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -3.78656	SlogP: 4.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0275765	Sterimol/B1: 2.42082	Sterimol/B2: 3.27832	Sterimol/B3: 3.49706
Sterimol/B4: 5.47163	Sterimol/L: 21.6208

Surface and Volume Properties
Accessible surface: 640.636	Positive charged surface: 392.197	Negative charged surface: 248.439	Volume: 327
Hydrophobic surface: 414.428	Hydrophilic surface: 226.208

Pharmacophoric Properties
Hydrogen bond donors: 4	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.