MMsINC Database Search


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MMsINC code: MMs01066861

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H14FN3O/c18-14-8-6-12(7-9-14)11-19-17(22)16-10-15(20-21-16)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1432 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.57803	SlogP: 3.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0320702	Sterimol/B1: 3.6148	Sterimol/B2: 3.61818	Sterimol/B3: 3.62015
Sterimol/B4: 4.52751	Sterimol/L: 18.5616

Surface and Volume Properties
Accessible surface: 550.076	Positive charged surface: 287.13	Negative charged surface: 262.946	Volume: 277.5
Hydrophobic surface: 436.119	Hydrophilic surface: 113.957

Pharmacophoric Properties
Hydrogen bond donors: 3	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.