MMsINC Database Search


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MMsINC code: MMs00123302

Type: Neutral
Formula: C₁₆H₁₉FN₄O

SMILES:

Fc1cnc(nc1N1CCOCC1)Nc1cc(ccc1C)C

InChI:

InChI=1/C16H19FN4O/c1-11-3-4-12(2)14(9-11)19-16-18-10-13(17)15(20-16)21-5-7-22-8-6-21/h3-4,9-10H,5-8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.862 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -3.96932	SlogP: 2.81274	Reactive groups: 0

Topological Properties
Globularity: 0.0399404	Sterimol/B1: 2.36112	Sterimol/B2: 2.75727	Sterimol/B3: 3.75312
Sterimol/B4: 7.4479	Sterimol/L: 15.4546

Surface and Volume Properties
Accessible surface: 545.43	Positive charged surface: 402.511	Negative charged surface: 142.919	Volume: 284.75
Hydrophobic surface: 486.229	Hydrophilic surface: 59.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.