MMsINC Database Search


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MMsINC code: MMs01715731

Type: Neutral
Formula: C₁₅H₁₂F₄N₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1C=C(C=CC1=O)C(F)(F)F

InChI:

InChI=1/C15H12F4N2O2/c16-12-4-1-10(2-5-12)7-20-13(22)9-21-8-11(15(17,18)19)3-6-14(21)23/h1-6,8H,7,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.346 kcal/mol

Physical Properties
Molecular Weight: 328.265 g/mol	logS: -3.91238	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.037919	Sterimol/B1: 2.93189	Sterimol/B2: 3.04489	Sterimol/B3: 3.46589
Sterimol/B4: 5.81809	Sterimol/L: 16.5118

Surface and Volume Properties
Accessible surface: 535.459	Positive charged surface: 239.434	Negative charged surface: 296.026	Volume: 267.75
Hydrophobic surface: 343.577	Hydrophilic surface: 191.882

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.