MMsINC Database Search


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MMsINC code: MMs03784856

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

Oc1cc(ccc1)C(=O)N=Nc1ccc(NOC(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H15N3O4/c24-18-8-4-7-15(13-18)19(25)22-21-16-9-11-17(12-10-16)23-27-20(26)14-5-2-1-3-6-14/h1-13,23-24H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.775 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -5.14996	SlogP: 4.5002	Reactive groups: 0

Topological Properties
Globularity: 0.000591578	Sterimol/B1: 2.10781	Sterimol/B2: 2.1934	Sterimol/B3: 2.44999
Sterimol/B4: 8.50499	Sterimol/L: 20.9027

Surface and Volume Properties
Accessible surface: 641.466	Positive charged surface: 314.203	Negative charged surface: 327.263	Volume: 330.125
Hydrophobic surface: 490.236	Hydrophilic surface: 151.23

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.