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MMsINC code: MMs02082410

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

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

InChI:

InChI=1/C14H20N4O4/c1-3-17(4-2)10-9-15-13(19)14(20)16-11-5-7-12(8-6-11)18(21)22/h5-8H,3-4,9-10H2,1-2H3,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7185 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -3.10208	SlogP: 0.9913	Reactive groups: 0

Topological Properties
Globularity: 0.0186911	Sterimol/B1: 2.29376	Sterimol/B2: 2.50782	Sterimol/B3: 3.85794
Sterimol/B4: 6.39262	Sterimol/L: 19.1864

Surface and Volume Properties
Accessible surface: 579.085	Positive charged surface: 348.467	Negative charged surface: 230.618	Volume: 287.625
Hydrophobic surface: 351.664	Hydrophilic surface: 227.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02082411
IFLAB-ZINC05250763