MMsINC Database Search


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MMsINC code: MMs02611559

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)N1CC2=C(N=C3N(C=CC=C3C)C2=O)CC1

InChI:

InChI=1/C20H17F3N4O2/c1-12-5-4-9-27-17(12)24-15-8-10-26(11-13(15)18(27)28)19(29)25-16-7-3-2-6-14(16)20(21,22)23/h2-7,9H,8,10-11H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7933 kcal/mol

Physical Properties
Molecular Weight: 402.376 g/mol	logS: -4.63215	SlogP: 4.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0449656	Sterimol/B1: 2.35436	Sterimol/B2: 3.58353	Sterimol/B3: 5.06529
Sterimol/B4: 6.29646	Sterimol/L: 17.6883

Surface and Volume Properties
Accessible surface: 611.022	Positive charged surface: 321.079	Negative charged surface: 289.942	Volume: 339.125
Hydrophobic surface: 448.896	Hydrophilic surface: 162.126

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.