MMsINC Database Search


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MMsINC code: MMs01205635

Type: Neutral
Formula: C₁₆H₁₄FN₃

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)CC)cc1

InChI:

InChI=1/C16H14FN3/c1-2-15-19-14-6-4-3-5-13(14)16(20-15)18-12-9-7-11(17)8-10-12/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4417 kcal/mol

Physical Properties
Molecular Weight: 267.307 g/mol	logS: -4.55504	SlogP: 4.07487	Reactive groups: 0

Topological Properties
Globularity: 0.065591	Sterimol/B1: 2.07136	Sterimol/B2: 2.52457	Sterimol/B3: 4.14099
Sterimol/B4: 8.7237	Sterimol/L: 14.4125

Surface and Volume Properties
Accessible surface: 495.721	Positive charged surface: 277.7	Negative charged surface: 212.056	Volume: 258.125
Hydrophobic surface: 433.985	Hydrophilic surface: 61.736

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.