MMsINC Database Search


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MMsINC code: MMs00688198

Type: Tautomer
Formula: C₂₂H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc2c(n1-c1[nH]nc(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H15FN4/c23-17-12-10-16(11-13-17)22-24-18-8-4-5-9-20(18)27(22)21-14-19(25-26-21)15-6-2-1-3-7-15/h1-14H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.169 kcal/mol

Physical Properties
Molecular Weight: 354.388 g/mol	logS: -7.64557	SlogP: 5.2217	Reactive groups: 0

Topological Properties
Globularity: 0.0771231	Sterimol/B1: 3.0565	Sterimol/B2: 4.26842	Sterimol/B3: 4.33614
Sterimol/B4: 8.06389	Sterimol/L: 16.2411

Surface and Volume Properties
Accessible surface: 592.119	Positive charged surface: 303.825	Negative charged surface: 288.294	Volume: 331.375
Hydrophobic surface: 524.528	Hydrophilic surface: 67.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00688197
CHEMBRIDGE-ZINC01209084