MMsINC Database Search


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MMsINC code: MMs01618881

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₄

SMILES:

FC(F)Oc1ccc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C16H12F2N2O4/c17-16(18)24-14-7-5-12(6-8-14)19-15(21)9-4-11-2-1-3-13(10-11)20(22)23/h1-10,16H,(H,19,21)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2422 kcal/mol

Physical Properties
Molecular Weight: 334.278 g/mol	logS: -4.78517	SlogP: 4.268	Reactive groups: 0

Topological Properties
Globularity: 0.0115868	Sterimol/B1: 2.53208	Sterimol/B2: 2.64781	Sterimol/B3: 3.46727
Sterimol/B4: 6.17048	Sterimol/L: 19.89

Surface and Volume Properties
Accessible surface: 552.399	Positive charged surface: 238.99	Negative charged surface: 313.408	Volume: 281.5
Hydrophobic surface: 337.766	Hydrophilic surface: 214.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.