MMsINC Database Search


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MMsINC code: MMs00772463

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C(N1CCCC1)CCC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H17N3O4/c18-13(7-8-14(19)16-9-1-2-10-16)15-11-3-5-12(6-4-11)17(20)21/h3-6H,1-2,7-10H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8238 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.76	SlogP: 1.9359	Reactive groups: 0

Topological Properties
Globularity: 0.0226367	Sterimol/B1: 2.19926	Sterimol/B2: 3.63201	Sterimol/B3: 3.90996
Sterimol/B4: 4.5104	Sterimol/L: 18.5266

Surface and Volume Properties
Accessible surface: 540.084	Positive charged surface: 332.88	Negative charged surface: 207.204	Volume: 264.375
Hydrophobic surface: 382.865	Hydrophilic surface: 157.219

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.