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MMsINC code: MMs00488274

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O1CCN(CC1)Cc1n(c2c(c1)cc([N+](=O)[O-])cc2)C(=O)C

InChI:

InChI=1/C15H17N3O4/c1-11(19)17-14(10-16-4-6-22-7-5-16)9-12-8-13(18(20)21)2-3-15(12)17/h2-3,8-9H,4-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.427 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.06954	SlogP: 2.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0997764	Sterimol/B1: 2.38597	Sterimol/B2: 3.02991	Sterimol/B3: 4.40073
Sterimol/B4: 7.51837	Sterimol/L: 15.5247

Surface and Volume Properties
Accessible surface: 503.792	Positive charged surface: 305.965	Negative charged surface: 192.183	Volume: 272.5
Hydrophobic surface: 380.905	Hydrophilic surface: 122.887

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

MMs00488275
CHEMBLOCK-ZINC00048882