MMsINC Database Search


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MMsINC code: MMs00623743

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8284 kcal/mol

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

Topological Properties
Globularity: 0.0272547	Sterimol/B1: 2.8464	Sterimol/B2: 3.17607	Sterimol/B3: 3.47339
Sterimol/B4: 5.7404	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 469.055	Positive charged surface: 215.876	Negative charged surface: 253.178	Volume: 239.25
Hydrophobic surface: 376.024	Hydrophilic surface: 93.031

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.