MMsINC Database Search


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MMsINC code: MMs02929503

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O

SMILES:

FC(F)(F)c1ccccc1\C=N\c1cnn(C)c1C(=O)NCCC

InChI:

InChI=1/C16H17F3N4O/c1-3-8-20-15(24)14-13(10-22-23(14)2)21-9-11-6-4-5-7-12(11)16(17,18)19/h4-7,9-10H,3,8H2,1-2H3,(H,20,24)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9504 kcal/mol

Physical Properties
Molecular Weight: 338.333 g/mol	logS: -3.52425	SlogP: 4	Reactive groups: 0

Topological Properties
Globularity: 0.0459023	Sterimol/B1: 2.21144	Sterimol/B2: 2.67659	Sterimol/B3: 4.04507
Sterimol/B4: 9.03126	Sterimol/L: 15.2858

Surface and Volume Properties
Accessible surface: 563.509	Positive charged surface: 354.991	Negative charged surface: 208.518	Volume: 300.25
Hydrophobic surface: 411.728	Hydrophilic surface: 151.781

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