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MMsINC code: MMs00485005

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C12H16N4O4/c1-7(13)11(17)14-8(2)12(18)15-9-3-5-10(6-4-9)16(19)20/h3-8H,13H2,1-2H3,(H,14,17)(H,15,18)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8204 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -2.89555	SlogP: 0.3852	Reactive groups: 0

Topological Properties
Globularity: 0.0255526	Sterimol/B1: 2.40397	Sterimol/B2: 2.6132	Sterimol/B3: 3.21257
Sterimol/B4: 6.47822	Sterimol/L: 17.0378

Surface and Volume Properties
Accessible surface: 514.36	Positive charged surface: 282.739	Negative charged surface: 231.621	Volume: 252.375
Hydrophobic surface: 263.122	Hydrophilic surface: 251.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00485006
BACHEM-ZINC04899538