MMsINC Database Search


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MMsINC code: MMs00588091

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O=C1C=C(C(C)C)/C(=N\OC(=O)c2cc([N+](=O)[O-])ccc2)/C=C1C

InChI:

InChI=1/C17H16N2O5/c1-10(2)14-9-16(20)11(3)7-15(14)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.677 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -5.55952	SlogP: 3.219	Reactive groups: 1

Topological Properties
Globularity: 0.036595	Sterimol/B1: 1.969	Sterimol/B2: 3.62344	Sterimol/B3: 3.62517
Sterimol/B4: 8.9795	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 565.663	Positive charged surface: 275.809	Negative charged surface: 289.854	Volume: 301.25
Hydrophobic surface: 364.181	Hydrophilic surface: 201.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.