MMsINC Database Search


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MMsINC code: MMs01060892

Type: Neutral
Formula: C₂₂H₁₇FN₄O₂

SMILES:

Fc1ccc(NC(=O)c2cc3c(nc2C)C=CN(Cc2cccnc2)C3=O)cc1

InChI:

InChI=1/C22H17FN4O2/c1-14-18(21(28)26-17-6-4-16(23)5-7-17)11-19-20(25-14)8-10-27(22(19)29)13-15-3-2-9-24-12-15/h2-12H,13H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.751 kcal/mol

Physical Properties
Molecular Weight: 388.402 g/mol	logS: -3.80289	SlogP: 4.06952	Reactive groups: 0

Topological Properties
Globularity: 0.0566867	Sterimol/B1: 2.50647	Sterimol/B2: 3.59139	Sterimol/B3: 4.31987
Sterimol/B4: 8.65519	Sterimol/L: 18.3315

Surface and Volume Properties
Accessible surface: 632.382	Positive charged surface: 380.376	Negative charged surface: 252.006	Volume: 354.125
Hydrophobic surface: 539.865	Hydrophilic surface: 92.517

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.