MMsINC Database Search


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MMsINC code: MMs00455451

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C12H16N4O4/c1-7(2)10(15-12(13)18)11(17)14-8-4-3-5-9(6-8)16(19)20/h3-7,10H,1-2H3,(H,14,17)(H3,13,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0633 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -3.22773	SlogP: 1.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0897085	Sterimol/B1: 2.27921	Sterimol/B2: 3.58685	Sterimol/B3: 4.01372
Sterimol/B4: 6.19799	Sterimol/L: 15.316

Surface and Volume Properties
Accessible surface: 497.102	Positive charged surface: 278.982	Negative charged surface: 218.12	Volume: 250.75
Hydrophobic surface: 241.411	Hydrophilic surface: 255.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.