MMsINC Database Search


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MMsINC code: MMs01450678

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(NCCC(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O4/c21-16(19-12-13-4-2-1-3-5-13)10-11-18-17(22)14-6-8-15(9-7-14)20(23)24/h1-9H,10-12H2,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8434 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.14363	SlogP: 2.2975	Reactive groups: 0

Topological Properties
Globularity: 0.0252115	Sterimol/B1: 3.1928	Sterimol/B2: 3.6172	Sterimol/B3: 3.61795
Sterimol/B4: 5.72355	Sterimol/L: 20.732

Surface and Volume Properties
Accessible surface: 604.426	Positive charged surface: 319.967	Negative charged surface: 284.459	Volume: 305.375
Hydrophobic surface: 427.818	Hydrophilic surface: 176.608

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.