MMsINC Database Search


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MMsINC code: MMs03077068

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C16H17F3N4O/c17-16(18,19)24-11-4-1-9(2-5-11)7-10-3-6-13-12(8-10)14(20)23-15(21)22-13/h1-2,4-5,10H,3,6-8H2,(H4,20,21,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5999 kcal/mol

Physical Properties
Molecular Weight: 338.333 g/mol	logS: -4.93802	SlogP: 3.30701	Reactive groups: 0

Topological Properties
Globularity: 0.103174	Sterimol/B1: 2.33327	Sterimol/B2: 4.78684	Sterimol/B3: 4.92924
Sterimol/B4: 5.32773	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 541.889	Positive charged surface: 318.44	Negative charged surface: 223.449	Volume: 289.5
Hydrophobic surface: 255.298	Hydrophilic surface: 286.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.