MMsINC Database Search


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MMsINC code: MMs01021832

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H16FN3O/c1-12-16(18(23)21-11-13-3-2-8-20-10-13)9-17(22-12)14-4-6-15(19)7-5-14/h2-10,22H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6056 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -3.48754	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0379645	Sterimol/B1: 1.969	Sterimol/B2: 3.42079	Sterimol/B3: 3.81578
Sterimol/B4: 9.48467	Sterimol/L: 15.8726

Surface and Volume Properties
Accessible surface: 572.946	Positive charged surface: 336.932	Negative charged surface: 236.014	Volume: 295.25
Hydrophobic surface: 484.687	Hydrophilic surface: 88.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.