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MMsINC code: MMs02083221

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C12H16N4O4/c1-15(2)7-6-13-11(17)12(18)14-9-4-3-5-10(8-9)16(19)20/h3-5,8H,6-7H2,1-2H3,(H,13,17)(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3241 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -2.44766	SlogP: 0.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0195986	Sterimol/B1: 3.01581	Sterimol/B2: 3.12112	Sterimol/B3: 3.47333
Sterimol/B4: 5.25742	Sterimol/L: 18.3818

Surface and Volume Properties
Accessible surface: 520.742	Positive charged surface: 334.203	Negative charged surface: 186.539	Volume: 256
Hydrophobic surface: 338.274	Hydrophilic surface: 182.468

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

MMs02083222
IFLAB-ZINC05251507