MMsINC Database Search


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MMsINC code: MMs03204647

Type: Neutral
Formula: C₁₅H₁₅F₂N₃O₄

SMILES:

FC(F)Oc1cc2c(NC=C(C(O)=O)C2=O)cc1N1CCNCC1

InChI:

InChI=1/C15H15F2N3O4/c16-15(17)24-12-5-8-10(19-7-9(13(8)21)14(22)23)6-11(12)20-3-1-18-2-4-20/h5-7,15,18H,1-4H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.405 kcal/mol

Physical Properties
Molecular Weight: 339.298 g/mol	logS: -1.89053	SlogP: 1.6942	Reactive groups: 1

Topological Properties
Globularity: 0.0677522	Sterimol/B1: 3.57121	Sterimol/B2: 3.60951	Sterimol/B3: 4.59022
Sterimol/B4: 5.9836	Sterimol/L: 15.6079

Surface and Volume Properties
Accessible surface: 533.57	Positive charged surface: 357.536	Negative charged surface: 176.034	Volume: 281.125
Hydrophobic surface: 258.119	Hydrophilic surface: 275.451

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.