MMsINC Database Search


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MMsINC code: MMs03320227

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)C(=O)N=Nc1ccc(NOC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H17N3O4/c1-14-2-4-16(5-3-14)21(27)28-24-18-10-8-17(9-11-18)22-23-20(26)15-6-12-19(25)13-7-15/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)=134.177 kcal/mol

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

Topological Properties
Globularity: 0.00168436	Sterimol/B1: 2.1565	Sterimol/B2: 2.41666	Sterimol/B3: 2.5151
Sterimol/B4: 9.22952	Sterimol/L: 20.4377

Surface and Volume Properties
Accessible surface: 666.354	Positive charged surface: 345.803	Negative charged surface: 320.551	Volume: 348
Hydrophobic surface: 511.98	Hydrophilic surface: 154.374

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.