MMsINC Database Search


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MMsINC code: MMs01009096

Type: Neutral
Formula: C₂₁H₁₅F₂N₃O₂

SMILES:

Fc1ccc(F)cc1NC(=O)c1c2c(CN(Cc3cccnc3)C2=O)ccc1

InChI:

InChI=1/C21H15F2N3O2/c22-15-6-7-17(23)18(9-15)25-20(27)16-5-1-4-14-12-26(21(28)19(14)16)11-13-3-2-8-24-10-13/h1-10H,11-12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.835 kcal/mol

Physical Properties
Molecular Weight: 379.366 g/mol	logS: -4.61713	SlogP: 4.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0784803	Sterimol/B1: 2.46737	Sterimol/B2: 3.52943	Sterimol/B3: 4.22597
Sterimol/B4: 8.90724	Sterimol/L: 16.4444

Surface and Volume Properties
Accessible surface: 605.547	Positive charged surface: 362.343	Negative charged surface: 243.204	Volume: 335.375
Hydrophobic surface: 529.86	Hydrophilic surface: 75.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.