MMsINC Database Search


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MMsINC code: MMs03106174

Type: Neutral
Formula: C₂₀H₁₅F₂N₅O

SMILES:

Fc1cc(cc(F)c1)C1=Nc2c(nc(nc2)NCC)N(C1=O)c1ccccc1

InChI:

InChI=1/C20H15F2N5O/c1-2-23-20-24-11-16-18(26-20)27(15-6-4-3-5-7-15)19(28)17(25-16)12-8-13(21)10-14(22)9-12/h3-11H,2H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1875 kcal/mol

Physical Properties
Molecular Weight: 379.37 g/mol	logS: -6.20671	SlogP: 3.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0464331	Sterimol/B1: 3.31391	Sterimol/B2: 3.39658	Sterimol/B3: 3.62806
Sterimol/B4: 8.96689	Sterimol/L: 17.4007

Surface and Volume Properties
Accessible surface: 630.394	Positive charged surface: 382.623	Negative charged surface: 247.771	Volume: 334.5
Hydrophobic surface: 524.625	Hydrophilic surface: 105.769

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.