MMsINC Database Search


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MMsINC code: MMs00879287

Type: Neutral
Formula: C₁₉H₁₉FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H19FN4/c1-2-13-3-5-14(6-4-13)17-11-18(15-7-9-16(20)10-8-15)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7797 kcal/mol

Physical Properties
Molecular Weight: 322.387 g/mol	logS: -5.44612	SlogP: 4.31687	Reactive groups: 0

Topological Properties
Globularity: 0.175441	Sterimol/B1: 3.22212	Sterimol/B2: 4.58367	Sterimol/B3: 4.89702
Sterimol/B4: 7.27697	Sterimol/L: 14.6727

Surface and Volume Properties
Accessible surface: 559.465	Positive charged surface: 347.591	Negative charged surface: 211.874	Volume: 309.625
Hydrophobic surface: 437.177	Hydrophilic surface: 122.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.