MMsINC Database Search


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MMsINC code: MMs01899354

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C/c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H15N3O4/c26-20-12-6-5-11-19(20)24-21(23-17-9-3-2-8-16(17)22(24)27)14-13-15-7-1-4-10-18(15)25(28)29/h1-14,26H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.795 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.61132	SlogP: 4.7042	Reactive groups: 0

Topological Properties
Globularity: 0.14359	Sterimol/B1: 2.35321	Sterimol/B2: 5.14119	Sterimol/B3: 5.47575
Sterimol/B4: 7.36078	Sterimol/L: 14.5493

Surface and Volume Properties
Accessible surface: 577.813	Positive charged surface: 286.88	Negative charged surface: 290.933	Volume: 342.875
Hydrophobic surface: 441.38	Hydrophilic surface: 136.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.