MMsINC Database Search


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MMsINC code: MMs01137652

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCc2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H17FN4O/c23-17-9-11-19(12-10-17)27-21(14-20(26-27)16-6-2-1-3-7-16)22(28)25-15-18-8-4-5-13-24-18/h1-14H,15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9089 kcal/mol

Physical Properties
Molecular Weight: 372.403 g/mol	logS: -5.19068	SlogP: 4.2698	Reactive groups: 0

Topological Properties
Globularity: 0.0497169	Sterimol/B1: 2.42948	Sterimol/B2: 3.20344	Sterimol/B3: 3.88922
Sterimol/B4: 12.7248	Sterimol/L: 16.1027

Surface and Volume Properties
Accessible surface: 649.977	Positive charged surface: 362.622	Negative charged surface: 287.355	Volume: 352.625
Hydrophobic surface: 583.227	Hydrophilic surface: 66.75

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.