MMsINC Database Search


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MMsINC code: MMs02083254

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C(NC1CCCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H19N3O4/c19-14(16-11-6-3-1-2-4-7-11)15(20)17-12-8-5-9-13(10-12)18(21)22/h5,8-11H,1-4,6-7H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7236 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -4.53613	SlogP: 2.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0523466	Sterimol/B1: 2.46742	Sterimol/B2: 3.15375	Sterimol/B3: 4.32694
Sterimol/B4: 5.81394	Sterimol/L: 18.0855

Surface and Volume Properties
Accessible surface: 544.718	Positive charged surface: 318.91	Negative charged surface: 225.808	Volume: 278.625
Hydrophobic surface: 374.245	Hydrophilic surface: 170.473

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.