MMsINC Database Search


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MMsINC code: MMs00523170

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccccc1C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14FN3O/c17-12-6-2-1-5-11(12)16(21)18-10-9-15-19-13-7-3-4-8-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0465 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -3.90688	SlogP: 2.67447	Reactive groups: 0

Topological Properties
Globularity: 0.0220858	Sterimol/B1: 2.45798	Sterimol/B2: 2.48926	Sterimol/B3: 3.30519
Sterimol/B4: 5.21461	Sterimol/L: 18.2363

Surface and Volume Properties
Accessible surface: 526.555	Positive charged surface: 305.874	Negative charged surface: 220.681	Volume: 266.125
Hydrophobic surface: 443.745	Hydrophilic surface: 82.81

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.