MMsINC Database Search


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MMsINC code: MMs02799183

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H19F3N4O/c1-12-8-9-22-17(23-12)25-10-4-5-13(11-25)16(26)24-15-7-3-2-6-14(15)18(19,20)21/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,24,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9153 kcal/mol

Physical Properties
Molecular Weight: 364.371 g/mol	logS: -4.49212	SlogP: 3.97042	Reactive groups: 0

Topological Properties
Globularity: 0.0845947	Sterimol/B1: 3.46743	Sterimol/B2: 4.0747	Sterimol/B3: 4.39648
Sterimol/B4: 6.72407	Sterimol/L: 17.0705

Surface and Volume Properties
Accessible surface: 595.572	Positive charged surface: 359.879	Negative charged surface: 235.693	Volume: 321.125
Hydrophobic surface: 454.636	Hydrophilic surface: 140.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.