MMsINC Database Search


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MMsINC code: MMs01943243

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N(CCC#N)C

InChI:

InChI=1/C13H12FN3O/c1-17(6-2-5-15)13(18)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9238 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -2.42211	SlogP: 2.29268	Reactive groups: 0

Topological Properties
Globularity: 0.0269324	Sterimol/B1: 2.34403	Sterimol/B2: 2.80863	Sterimol/B3: 2.88279
Sterimol/B4: 5.66264	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 460.143	Positive charged surface: 262.704	Negative charged surface: 192.317	Volume: 227
Hydrophobic surface: 337.199	Hydrophilic surface: 122.944

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.