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MMsINC code: MMs02054769

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)C1)c1ccccc1

InChI:

InChI=1/C18H17N3O4/c1-12-7-8-13(9-16(12)21(24)25)18(23)19-14-10-17(22)20(11-14)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3,(H,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4245 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.40291	SlogP: 2.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0351954	Sterimol/B1: 2.50189	Sterimol/B2: 2.61633	Sterimol/B3: 4.2672
Sterimol/B4: 5.70353	Sterimol/L: 18.8485

Surface and Volume Properties
Accessible surface: 576.186	Positive charged surface: 297.757	Negative charged surface: 278.429	Volume: 309
Hydrophobic surface: 431.891	Hydrophilic surface: 144.295

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