MMsINC Database Search


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MMsINC code: MMs00690064

Type: Tautomer
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1/C(=C(\O)/C)/C(N(C1=O)c1cc(ccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H16N2O5/c1-11-5-3-7-14(9-11)20-17(16(12(2)22)18(23)19(20)24)13-6-4-8-15(10-13)21(25)26/h3-10,17,22H,1-2H3/b16-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.324 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -5.19007	SlogP: 3.48772	Reactive groups: 1

Topological Properties
Globularity: 0.129085	Sterimol/B1: 3.76116	Sterimol/B2: 4.40021	Sterimol/B3: 4.90812
Sterimol/B4: 7.38246	Sterimol/L: 13.6658

Surface and Volume Properties
Accessible surface: 563.516	Positive charged surface: 278.569	Negative charged surface: 284.947	Volume: 314.375
Hydrophobic surface: 379.218	Hydrophilic surface: 184.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00690062
CHEMBRIDGE-ZINC01219693