MMsINC Database Search


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MMsINC code: MMs00481144

Type: Neutral
Formula: C₁₁H₁₂FN₃O₄

SMILES:

Fc1ccc(NC(=O)C(NC(=O)C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C11H12FN3O4/c1-6(13-7(2)16)11(17)14-8-3-4-9(12)10(5-8)15(18)19/h3-6H,1-2H3,(H,13,16)(H,14,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8188 kcal/mol

Physical Properties
Molecular Weight: 269.232 g/mol	logS: -3.17932	SlogP: 1.197	Reactive groups: 0

Topological Properties
Globularity: 0.0291308	Sterimol/B1: 2.11852	Sterimol/B2: 2.54496	Sterimol/B3: 3.28005
Sterimol/B4: 6.5181	Sterimol/L: 15.7814

Surface and Volume Properties
Accessible surface: 473.53	Positive charged surface: 235.1	Negative charged surface: 238.431	Volume: 226.75
Hydrophobic surface: 289.822	Hydrophilic surface: 183.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.