MMsINC Database Search


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MMsINC code: MMs00850162

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂

SMILES:

Fc1ccc(F)cc1N1C2(Oc3c(C(NC1=O)C2)cccc3)C

InChI:

InChI=1/C17H14F2N2O2/c1-17-9-13(11-4-2-3-5-15(11)23-17)20-16(22)21(17)14-8-10(18)6-7-12(14)19/h2-8,13H,9H2,1H3,(H,20,22)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4225 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -4.61306	SlogP: 3.8299	Reactive groups: 0

Topological Properties
Globularity: 0.179274	Sterimol/B1: 2.43443	Sterimol/B2: 3.18592	Sterimol/B3: 6.20202
Sterimol/B4: 6.25127	Sterimol/L: 13.5927

Surface and Volume Properties
Accessible surface: 486.447	Positive charged surface: 263.792	Negative charged surface: 222.655	Volume: 272.5
Hydrophobic surface: 408.004	Hydrophilic surface: 78.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.