MMsINC Database Search


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MMsINC code: MMs00750150

Type: Neutral
Formula: C₁₆H₁₅N₃O₆

SMILES:

O(CC)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1

InChI:

InChI=1/C16H15N3O6/c1-3-25-13-6-4-12(5-7-13)17-16(20)11-8-14(18(21)22)10(2)15(9-11)19(23)24/h4-9H,3H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.698 kcal/mol

Physical Properties
Molecular Weight: 345.311 g/mol	logS: -5.47339	SlogP: 3.46242	Reactive groups: 0

Topological Properties
Globularity: 0.0165514	Sterimol/B1: 2.67168	Sterimol/B2: 3.12959	Sterimol/B3: 4.88143
Sterimol/B4: 5.65613	Sterimol/L: 18.0418

Surface and Volume Properties
Accessible surface: 577.191	Positive charged surface: 281.634	Negative charged surface: 295.557	Volume: 294.75
Hydrophobic surface: 366.389	Hydrophilic surface: 210.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.