MMsINC Database Search


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MMsINC code: MMs01487899

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O₄

SMILES:

Fc1cc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C15H12F2N2O4/c1-9-2-3-10(16)6-12(9)18-15(20)8-23-14-7-11(17)4-5-13(14)19(21)22/h2-7H,8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0805 kcal/mol

Physical Properties
Molecular Weight: 322.267 g/mol	logS: -4.97235	SlogP: 3.19892	Reactive groups: 0

Topological Properties
Globularity: 0.0155679	Sterimol/B1: 2.18941	Sterimol/B2: 2.2938	Sterimol/B3: 3.11582
Sterimol/B4: 7.14833	Sterimol/L: 16.1128

Surface and Volume Properties
Accessible surface: 528.566	Positive charged surface: 251.789	Negative charged surface: 276.777	Volume: 266.25
Hydrophobic surface: 420.614	Hydrophilic surface: 107.952

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.