MMsINC Database Search


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MMsINC code: MMs00484961

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C)CC(C)C

InChI:

InChI=1/C14H19N3O4/c1-9(2)8-13(15-10(3)18)14(19)16-11-4-6-12(7-5-11)17(20)21/h4-7,9,13H,8H2,1-3H3,(H,15,18)(H,16,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6653 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -4.11655	SlogP: 2.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0701589	Sterimol/B1: 2.35084	Sterimol/B2: 2.58975	Sterimol/B3: 4.78366
Sterimol/B4: 7.53233	Sterimol/L: 15.4919

Surface and Volume Properties
Accessible surface: 535.237	Positive charged surface: 299.692	Negative charged surface: 235.546	Volume: 275.375
Hydrophobic surface: 350.313	Hydrophilic surface: 184.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.