MMsINC Database Search


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MMsINC code: MMs00411944

Type: Neutral
Formula: C₂₂H₁₉FN₆

SMILES:

Fc1ccc(cc1)/C(=N\Nc1ncnc(-n2nc(cc2-c2ccccc2)C)c1)/C

InChI:

InChI=1/C22H19FN6/c1-15-12-20(18-6-4-3-5-7-18)29(28-15)22-13-21(24-14-25-22)27-26-16(2)17-8-10-19(23)11-9-17/h3-14H,1-2H3,(H,24,25,27)/b26-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.638 kcal/mol

Physical Properties
Molecular Weight: 386.434 g/mol	logS: -5.99591	SlogP: 4.61292	Reactive groups: 0

Topological Properties
Globularity: 0.0258955	Sterimol/B1: 1.969	Sterimol/B2: 3.10043	Sterimol/B3: 3.27085
Sterimol/B4: 9.78129	Sterimol/L: 17.7439

Surface and Volume Properties
Accessible surface: 672.529	Positive charged surface: 382.258	Negative charged surface: 290.27	Volume: 368.375
Hydrophobic surface: 578.525	Hydrophilic surface: 94.004

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.