MMsINC Database Search


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MMsINC code: MMs01210291

Type: Neutral
Formula: C₁₃H₁₄FN₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)NCC)c2C)cc1

InChI:

InChI=1/C13H14FN3O/c1-3-15-13(18)12-8-16-17(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0866 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -2.6205	SlogP: 2.06952	Reactive groups: 0

Topological Properties
Globularity: 0.0260279	Sterimol/B1: 2.61937	Sterimol/B2: 2.82834	Sterimol/B3: 3.29433
Sterimol/B4: 4.4229	Sterimol/L: 16.4495

Surface and Volume Properties
Accessible surface: 468.457	Positive charged surface: 284.67	Negative charged surface: 183.786	Volume: 234.375
Hydrophobic surface: 387.161	Hydrophilic surface: 81.296

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.