MMsINC Database Search


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MMsINC code: MMs00774051

Type: Neutral
Formula: C₁₇H₁₅N₃O₆

SMILES:

O1C2=C(C(C(C#N)=C1N)c1cc([N+](=O)[O-])c(O)c(OC)c1)C(=O)CCC2

InChI:

InChI=1/C17H15N3O6/c1-25-13-6-8(5-10(16(13)22)20(23)24)14-9(7-18)17(19)26-12-4-2-3-11(21)15(12)14/h5-6,14,22H,2-4,19H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2825 kcal/mol

Physical Properties
Molecular Weight: 357.322 g/mol	logS: -3.99545	SlogP: 2.12378	Reactive groups: 1

Topological Properties
Globularity: 0.373775	Sterimol/B1: 2.53846	Sterimol/B2: 4.22069	Sterimol/B3: 6.6363
Sterimol/B4: 7.77844	Sterimol/L: 12.7368

Surface and Volume Properties
Accessible surface: 559.264	Positive charged surface: 341.428	Negative charged surface: 217.836	Volume: 301.625
Hydrophobic surface: 284.609	Hydrophilic surface: 274.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.