MMsINC Database Search


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MMsINC code: MMs00100606

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0486 kcal/mol

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

Topological Properties
Globularity: 0.0185675	Sterimol/B1: 2.07029	Sterimol/B2: 2.23095	Sterimol/B3: 2.88032
Sterimol/B4: 8.06034	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 472.532	Positive charged surface: 212.769	Negative charged surface: 259.762	Volume: 238.625
Hydrophobic surface: 364.035	Hydrophilic surface: 108.497

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.