MMsINC Database Search


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MMsINC code: MMs03639199

Type: Neutral
Formula: C₁₇H₁₇F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C17H17F3N4O/c18-17(19,20)13-6-1-2-7-14(13)23-15(25)12-5-3-10-24(11-12)16-21-8-4-9-22-16/h1-2,4,6-9,12H,3,5,10-11H2,(H,23,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3736 kcal/mol

Physical Properties
Molecular Weight: 350.344 g/mol	logS: -4.17873	SlogP: 3.662	Reactive groups: 0

Topological Properties
Globularity: 0.104503	Sterimol/B1: 3.07567	Sterimol/B2: 4.67487	Sterimol/B3: 5.44876
Sterimol/B4: 5.69666	Sterimol/L: 15.9961

Surface and Volume Properties
Accessible surface: 565.476	Positive charged surface: 347.486	Negative charged surface: 217.99	Volume: 302.875
Hydrophobic surface: 423.358	Hydrophilic surface: 142.118

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.