MMsINC Database Search


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MMsINC code: MMs02808069

Type: Neutral
Formula: C₁₈H₁₃F₂N₃O

SMILES:

FC(F)Oc1ccccc1C1CC1(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13F2N3O/c19-17(20)24-15-8-4-1-5-11(15)12-9-18(12,10-21)16-22-13-6-2-3-7-14(13)23-16/h1-8,12,17H,9H2,(H,22,23)/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2682 kcal/mol

Physical Properties
Molecular Weight: 325.318 g/mol	logS: -3.98671	SlogP: 4.53308	Reactive groups: 0

Topological Properties
Globularity: 0.0772586	Sterimol/B1: 3.01917	Sterimol/B2: 3.73448	Sterimol/B3: 3.97175
Sterimol/B4: 7.02647	Sterimol/L: 15.7572

Surface and Volume Properties
Accessible surface: 545.278	Positive charged surface: 275.033	Negative charged surface: 270.245	Volume: 292
Hydrophobic surface: 362.146	Hydrophilic surface: 183.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.