MMsINC Database Search


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MMsINC code: MMs01155593

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₂

SMILES:

Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccccc1F

InChI:

InChI=1/C21H17F2N3O2/c22-16-7-3-1-5-13(16)11-19-24-18-9-10-26(12-15(18)20(27)25-19)21(28)14-6-2-4-8-17(14)23/h1-8H,9-12H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3784 kcal/mol

Physical Properties
Molecular Weight: 381.382 g/mol	logS: -5.25956	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.0933151	Sterimol/B1: 3.34046	Sterimol/B2: 3.9421	Sterimol/B3: 4.81851
Sterimol/B4: 5.4269	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 608.492	Positive charged surface: 354.047	Negative charged surface: 254.446	Volume: 338.625
Hydrophobic surface: 504.7	Hydrophilic surface: 103.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.