MMsINC Database Search


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MMsINC code: MMs02701687

Type: Tautomer
Formula: C₁₆H₁₇N₃O₆

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCNC(=O)C)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O6/c1-9(20)13-14(11-3-5-12(6-4-11)19(24)25)18(16(23)15(13)22)8-7-17-10(2)21/h3-6,14,20H,7-8H2,1-2H3,(H,17,21)/b13-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6382 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -3.07222	SlogP: 1.1108	Reactive groups: 1

Topological Properties
Globularity: 0.134176	Sterimol/B1: 2.30548	Sterimol/B2: 3.40496	Sterimol/B3: 4.44644
Sterimol/B4: 10.0554	Sterimol/L: 14.5609

Surface and Volume Properties
Accessible surface: 573.115	Positive charged surface: 306.119	Negative charged surface: 266.996	Volume: 304
Hydrophobic surface: 332.764	Hydrophilic surface: 240.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02701685
PUBCHEM-ZINC00552370