MMsINC Database Search


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MMsINC code: MMs01743339

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O

SMILES:

FC(F)Oc1ccc(cc1)CC(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13F2N3O/c18-17(19)23-13-7-5-11(6-8-13)9-12(10-20)16-21-14-3-1-2-4-15(14)22-16/h1-8,12,17H,9H2,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9575 kcal/mol

Physical Properties
Molecular Weight: 313.307 g/mol	logS: -3.88698	SlogP: 4.43405	Reactive groups: 0

Topological Properties
Globularity: 0.0235942	Sterimol/B1: 2.49603	Sterimol/B2: 3.50359	Sterimol/B3: 3.9998
Sterimol/B4: 4.85174	Sterimol/L: 17.9029

Surface and Volume Properties
Accessible surface: 542.322	Positive charged surface: 273.068	Negative charged surface: 269.254	Volume: 280.75
Hydrophobic surface: 359.34	Hydrophilic surface: 182.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.