MMsINC Database Search


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MMsINC code: MMs00486140

Type: Ionized
Formula: C₁₄H₈FN₂O₅-

SMILES:

Fc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-]

InChI:

InChI=1/C14H9FN2O5/c15-9-5-1-2-6-10(9)16-13(18)8-4-3-7-11(17(21)22)12(8)14(19)20/h1-7H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.315 kcal/mol

Physical Properties
Molecular Weight: 303.225 g/mol	logS: -4.66993	SlogP: 1.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0225182	Sterimol/B1: 2.87357	Sterimol/B2: 3.01248	Sterimol/B3: 3.28893
Sterimol/B4: 5.44758	Sterimol/L: 14.6949

Surface and Volume Properties
Accessible surface: 473.656	Positive charged surface: 185.135	Negative charged surface: 288.521	Volume: 244.875
Hydrophobic surface: 312.216	Hydrophilic surface: 161.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00486139
CHEMBLOCK-ZINC00033262