MMsINC Database Search


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MMsINC code: MMs01060654

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O

SMILES:

Fc1ccc(cc1)CNC1=NC=CN(C1=O)c1ccc(F)cc1

InChI:

InChI=1/C17H13F2N3O/c18-13-3-1-12(2-4-13)11-21-16-17(23)22(10-9-20-16)15-7-5-14(19)6-8-15/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.669 kcal/mol

Physical Properties
Molecular Weight: 313.307 g/mol	logS: -4.29434	SlogP: 3.2373	Reactive groups: 0

Topological Properties
Globularity: 0.0710719	Sterimol/B1: 2.46857	Sterimol/B2: 3.65155	Sterimol/B3: 4.98875
Sterimol/B4: 5.62663	Sterimol/L: 17.0909

Surface and Volume Properties
Accessible surface: 544.176	Positive charged surface: 303.501	Negative charged surface: 240.675	Volume: 279.25
Hydrophobic surface: 480.607	Hydrophilic surface: 63.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.