MMsINC Database Search


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MMsINC code: MMs01231894

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O

SMILES:

FC(F)Oc1ccccc1CC(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13F2N3O/c18-17(19)23-15-8-4-1-5-11(15)9-12(10-20)16-21-13-6-2-3-7-14(13)22-16/h1-8,12,17H,9H2,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0197 kcal/mol

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

Topological Properties
Globularity: 0.0300943	Sterimol/B1: 2.49478	Sterimol/B2: 2.63411	Sterimol/B3: 3.88566
Sterimol/B4: 7.36178	Sterimol/L: 15.8116

Surface and Volume Properties
Accessible surface: 525.413	Positive charged surface: 270.349	Negative charged surface: 255.064	Volume: 281.75
Hydrophobic surface: 375.348	Hydrophilic surface: 150.065

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.