MMsINC Database Search


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MMsINC code: MMs00497265

Type: Neutral
Formula: C₁₃H₁₄FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NCc1cn(nc1C)C

InChI:

InChI=1/C13H14FN3O/c1-9-11(8-17(2)16-9)7-15-13(18)10-4-3-5-12(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.319 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -2.23733	SlogP: 2.42322	Reactive groups: 0

Topological Properties
Globularity: 0.121512	Sterimol/B1: 2.45295	Sterimol/B2: 2.4852	Sterimol/B3: 5.58286
Sterimol/B4: 5.75324	Sterimol/L: 14.964

Surface and Volume Properties
Accessible surface: 486.294	Positive charged surface: 295.447	Negative charged surface: 190.848	Volume: 236.125
Hydrophobic surface: 405.682	Hydrophilic surface: 80.612

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.