MMsINC Database Search


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MMsINC code: MMs00723550

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C12H15N3O4/c1-3-14(4-2)12(17)11(16)13-9-6-5-7-10(8-9)15(18)19/h5-8H,3-4H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1917 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -3.0982	SlogP: 1.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0830486	Sterimol/B1: 2.19462	Sterimol/B2: 3.78248	Sterimol/B3: 4.96933
Sterimol/B4: 5.0168	Sterimol/L: 14.4597

Surface and Volume Properties
Accessible surface: 482.144	Positive charged surface: 273.632	Negative charged surface: 208.512	Volume: 240.875
Hydrophobic surface: 301.568	Hydrophilic surface: 180.576

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.