MMsINC Database Search


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MMsINC code: MMs02666499

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H11FN2O3/c1-9-8-10(15)6-7-12(9)16-14(18)11-4-2-3-5-13(11)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4784 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.60055	SlogP: 3.29462	Reactive groups: 0

Topological Properties
Globularity: 0.0269418	Sterimol/B1: 2.10543	Sterimol/B2: 2.55821	Sterimol/B3: 3.38788
Sterimol/B4: 7.25275	Sterimol/L: 14.3099

Surface and Volume Properties
Accessible surface: 462.194	Positive charged surface: 211.261	Negative charged surface: 250.932	Volume: 238.5
Hydrophobic surface: 369.828	Hydrophilic surface: 92.366

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.