MMsINC Database Search


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MMsINC code: MMs00179642

Type: Neutral
Formula: C₁₈H₁₆FN₃

SMILES:

Fc1ccccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C18H16FN3/c1-11-6-5-8-14-16-10-12(2)21-22(16)18(20-17(11)14)13-7-3-4-9-15(13)19/h3-10,18,20H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.958 kcal/mol

Physical Properties
Molecular Weight: 293.345 g/mol	logS: -4.47288	SlogP: 4.37394	Reactive groups: 0

Topological Properties
Globularity: 0.093603	Sterimol/B1: 1.969	Sterimol/B2: 3.7292	Sterimol/B3: 3.88495
Sterimol/B4: 9.33496	Sterimol/L: 13.5449

Surface and Volume Properties
Accessible surface: 523.989	Positive charged surface: 297.913	Negative charged surface: 226.076	Volume: 282.375
Hydrophobic surface: 507.16	Hydrophilic surface: 16.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.