MMsINC Database Search


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MMsINC code: MMs02357221

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

O=C(Nc1cc(NC(=O)C)cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C10H11N3O4/c1-6(14)11-8-3-9(12-7(2)15)5-10(4-8)13(16)17/h3-5H,1-2H3,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7729 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.59401	SlogP: 1.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0254923	Sterimol/B1: 2.48579	Sterimol/B2: 2.68653	Sterimol/B3: 2.69284
Sterimol/B4: 7.7201	Sterimol/L: 13.3095

Surface and Volume Properties
Accessible surface: 443.331	Positive charged surface: 232.135	Negative charged surface: 211.196	Volume: 204.625
Hydrophobic surface: 255.451	Hydrophilic surface: 187.88

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.