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MMsINC code: MMs00561897

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(NC)cc2)ccc1C

InChI:

InChI=1/C16H17N3O4/c1-10-4-6-12(9-15(10)23-3)18-16(20)11-5-7-13(17-2)14(8-11)19(21)22/h4-9,17H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.495 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.15241	SlogP: 3.20582	Reactive groups: 0

Topological Properties
Globularity: 0.0264669	Sterimol/B1: 2.7365	Sterimol/B2: 3.54215	Sterimol/B3: 4.02151
Sterimol/B4: 5.94794	Sterimol/L: 16.9847

Surface and Volume Properties
Accessible surface: 567.133	Positive charged surface: 356.569	Negative charged surface: 210.565	Volume: 289.125
Hydrophobic surface: 437.013	Hydrophilic surface: 130.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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.