MMsINC Database Search


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MMsINC code: MMs00905970

Type: Neutral
Formula: C₂₂H₁₅FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2nc3c4c([nH]c3nc2cc1)cccc4

InChI:

InChI=1/C22H15FN4O/c23-15-8-5-13(6-9-15)12-24-22(28)14-7-10-18-19(11-14)25-20-16-3-1-2-4-17(16)26-21(20)27-18/h1-11H,12H2,(H,24,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8201 kcal/mol

Physical Properties
Molecular Weight: 370.387 g/mol	logS: -6.70809	SlogP: 4.5998	Reactive groups: 0

Topological Properties
Globularity: 0.020245	Sterimol/B1: 2.78556	Sterimol/B2: 3.6193	Sterimol/B3: 3.61996
Sterimol/B4: 5.75739	Sterimol/L: 21.1477

Surface and Volume Properties
Accessible surface: 633.071	Positive charged surface: 340.267	Negative charged surface: 286.961	Volume: 341.375
Hydrophobic surface: 515.462	Hydrophilic surface: 117.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.