MMsINC Database Search


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MMsINC code: MMs00396683

Type: Tautomer
Formula: C₁₄H₁₈N₂O₅

SMILES:

OC(C(N\C(=C/C(=O)C)\C)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O5/c1-9(7-10(2)18)15-13(8-17)14(19)11-3-5-12(6-4-11)16(20)21/h3-7,13-15,17,19H,8H2,1-2H3/b9-7+/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.019 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.42797	SlogP: 1.167	Reactive groups: 1

Topological Properties
Globularity: 0.184023	Sterimol/B1: 2.1696	Sterimol/B2: 5.08042	Sterimol/B3: 5.36259
Sterimol/B4: 5.97017	Sterimol/L: 13.1428

Surface and Volume Properties
Accessible surface: 522.318	Positive charged surface: 287.922	Negative charged surface: 234.396	Volume: 271
Hydrophobic surface: 324.91	Hydrophilic surface: 197.408

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

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:

MMs00396682
ASINEX-ZINC04893089