MMsINC Database Search


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MMsINC code: MMs02610816

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C19H18FN3/c1-14-22-18(16-7-9-17(20)10-8-16)13-19(23-14)21-12-11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7274 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -4.90728	SlogP: 4.24569	Reactive groups: 0

Topological Properties
Globularity: 0.047792	Sterimol/B1: 2.33873	Sterimol/B2: 3.61749	Sterimol/B3: 3.61811
Sterimol/B4: 10.1528	Sterimol/L: 15.5687

Surface and Volume Properties
Accessible surface: 590.831	Positive charged surface: 335.168	Negative charged surface: 250.071	Volume: 306.5
Hydrophobic surface: 523.48	Hydrophilic surface: 67.351

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.