MMsINC Database Search


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MMsINC code: MMs01651519

Type: Neutral
Formula: C₁₆H₁₆N₄O₆

SMILES:

O=C1N(C2CCCC2)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C16H16N4O6/c21-13(17-10-5-7-12(8-6-10)20(25)26)9-18-14(22)15(23)19(16(18)24)11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8241 kcal/mol

Physical Properties
Molecular Weight: 360.326 g/mol	logS: -4.05839	SlogP: 1.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0439763	Sterimol/B1: 3.25224	Sterimol/B2: 4.44177	Sterimol/B3: 4.45421
Sterimol/B4: 5.23905	Sterimol/L: 18.1247

Surface and Volume Properties
Accessible surface: 578.329	Positive charged surface: 309.353	Negative charged surface: 268.976	Volume: 305.125
Hydrophobic surface: 350.601	Hydrophilic surface: 227.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.