MMsINC Database Search


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MMsINC code: MMs01744608

Type: Neutral
Formula: C₁₈H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(NC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3/c1-18(2,3)22-17-13-9-5-7-11-15(13)20-16(21-17)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2309 kcal/mol

Physical Properties
Molecular Weight: 295.361 g/mol	logS: -6.20441	SlogP: 4.6463	Reactive groups: 0

Topological Properties
Globularity: 0.0613987	Sterimol/B1: 2.37511	Sterimol/B2: 3.09124	Sterimol/B3: 4.87412
Sterimol/B4: 9.31989	Sterimol/L: 13.2714

Surface and Volume Properties
Accessible surface: 523.292	Positive charged surface: 300.853	Negative charged surface: 211.368	Volume: 294.125
Hydrophobic surface: 443.048	Hydrophilic surface: 80.244

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.