MMsINC Database Search


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MMsINC code: MMs00486139

Type: Neutral
Formula: C₁₄H₉FN₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0689 kcal/mol

Physical Properties
Molecular Weight: 304.233 g/mol	logS: -4.40948	SlogP: 2.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0181633	Sterimol/B1: 2.097	Sterimol/B2: 3.56935	Sterimol/B3: 3.71206
Sterimol/B4: 6.17162	Sterimol/L: 15.3137

Surface and Volume Properties
Accessible surface: 480.867	Positive charged surface: 210.421	Negative charged surface: 270.445	Volume: 244.75
Hydrophobic surface: 312.718	Hydrophilic surface: 168.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00486140
CHEMBLOCK-ZINC00033262