MMsINC Database Search


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MMsINC code: MMs01308356

Type: Neutral
Formula: C₂₄H₁₈FN₅O

SMILES:

Fc1ccc(NC(=O)c2c3nc4c(nc3n(Cc3ccccc3)c2N)cccc4)cc1

InChI:

InChI=1/C24H18FN5O/c25-16-10-12-17(13-11-16)27-24(31)20-21-23(29-19-9-5-4-8-18(19)28-21)30(22(20)26)14-15-6-2-1-3-7-15/h1-13H,14,26H2,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.615 kcal/mol

Physical Properties
Molecular Weight: 411.44 g/mol	logS: -6.61142	SlogP: 4.8728	Reactive groups: 0

Topological Properties
Globularity: 0.119486	Sterimol/B1: 2.37913	Sterimol/B2: 2.87597	Sterimol/B3: 5.74808
Sterimol/B4: 11.5533	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 673.321	Positive charged surface: 361.94	Negative charged surface: 311.38	Volume: 381.625
Hydrophobic surface: 552.624	Hydrophilic surface: 120.697

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.