MMsINC Database Search


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MMsINC code: MMs03773743

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

Oc1cc(ccc1)C(=O)N=Nc1ccc(NOC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C21H17N3O4/c1-14-5-2-3-8-19(14)21(27)28-24-17-11-9-16(10-12-17)22-23-20(26)15-6-4-7-18(25)13-15/h2-13,24-25H,1H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.455 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.62388	SlogP: 4.80862	Reactive groups: 0

Topological Properties
Globularity: 0.00207265	Sterimol/B1: 2.07629	Sterimol/B2: 2.47663	Sterimol/B3: 5.03089
Sterimol/B4: 6.10881	Sterimol/L: 20.8766

Surface and Volume Properties
Accessible surface: 663.176	Positive charged surface: 347.254	Negative charged surface: 315.922	Volume: 346.5
Hydrophobic surface: 520.037	Hydrophilic surface: 143.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.