MMsINC Database Search


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MMsINC code: MMs01602473

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H15N3O4/c1-9-2-3-10(11(8-9)15(17)18)13-12(16)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5094 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.87783	SlogP: 1.76732	Reactive groups: 0

Topological Properties
Globularity: 0.0461782	Sterimol/B1: 3.15832	Sterimol/B2: 3.25207	Sterimol/B3: 3.57074
Sterimol/B4: 5.94583	Sterimol/L: 14.2104

Surface and Volume Properties
Accessible surface: 470.997	Positive charged surface: 305.515	Negative charged surface: 165.482	Volume: 237.125
Hydrophobic surface: 360.911	Hydrophilic surface: 110.086

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.