MMsINC Database Search


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MMsINC code: MMs02610839

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)-c1ncccc1

InChI:

InChI=1/C22H17FN4O/c1-28-18-11-9-17(10-12-18)25-21-14-20(15-5-7-16(23)8-6-15)26-22(27-21)19-4-2-3-13-24-19/h2-14H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.072 kcal/mol

Physical Properties
Molecular Weight: 372.403 g/mol	logS: -6.35618	SlogP: 5.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0187477	Sterimol/B1: 2.52646	Sterimol/B2: 3.61757	Sterimol/B3: 4.98641
Sterimol/B4: 7.72249	Sterimol/L: 18.625

Surface and Volume Properties
Accessible surface: 629.938	Positive charged surface: 379.136	Negative charged surface: 245.251	Volume: 351.75
Hydrophobic surface: 553.984	Hydrophilic surface: 75.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.