MMsINC Database Search


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MMsINC code: MMs00614744

Type: Neutral
Formula: C₁₄H₁₀F₂N₂O₃

SMILES:

Fc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1F

InChI:

InChI=1/C14H10F2N2O3/c15-12-6-3-10(8-13(12)16)17-14(19)7-9-1-4-11(5-2-9)18(20)21/h1-6,8H,7H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1397 kcal/mol

Physical Properties
Molecular Weight: 292.241 g/mol	logS: -4.79653	SlogP: 3.05417	Reactive groups: 0

Topological Properties
Globularity: 0.0767182	Sterimol/B1: 2.73931	Sterimol/B2: 3.08464	Sterimol/B3: 4.77675
Sterimol/B4: 5.27771	Sterimol/L: 15.664

Surface and Volume Properties
Accessible surface: 495.071	Positive charged surface: 226.68	Negative charged surface: 268.391	Volume: 241.75
Hydrophobic surface: 373.727	Hydrophilic surface: 121.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.