MMsINC Database Search


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MMsINC code: MMs00636133

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O₄

SMILES:

Fc1cc(F)ccc1NC(=O)COc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12F2N2O4/c1-9-6-11(3-5-14(9)19(21)22)23-8-15(20)18-13-4-2-10(16)7-12(13)17/h2-7H,8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.896 kcal/mol

Physical Properties
Molecular Weight: 322.267 g/mol	logS: -4.97235	SlogP: 3.19892	Reactive groups: 0

Topological Properties
Globularity: 0.0112222	Sterimol/B1: 2.41676	Sterimol/B2: 2.54164	Sterimol/B3: 3.02303
Sterimol/B4: 5.86216	Sterimol/L: 18.0576

Surface and Volume Properties
Accessible surface: 537.058	Positive charged surface: 250.676	Negative charged surface: 286.382	Volume: 268.125
Hydrophobic surface: 413.566	Hydrophilic surface: 123.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.