MMsINC Database Search


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MMsINC code: MMs00104047

Type: Neutral
Formula: C₁₄H₁₇F₂N₅

SMILES:

Fc1cc(F)ccc1N1C2(N=C(N=C1N)N)CCCCC2

InChI:

InChI=1/C14H17F2N5/c15-9-4-5-11(10(16)8-9)21-13(18)19-12(17)20-14(21)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5983 kcal/mol

Physical Properties
Molecular Weight: 293.321 g/mol	logS: -4.21815	SlogP: 2.0746	Reactive groups: 0

Topological Properties
Globularity: 0.348797	Sterimol/B1: 2.98389	Sterimol/B2: 3.31911	Sterimol/B3: 4.7058
Sterimol/B4: 5.88988	Sterimol/L: 12.6811

Surface and Volume Properties
Accessible surface: 459.915	Positive charged surface: 300.854	Negative charged surface: 159.061	Volume: 255.375
Hydrophobic surface: 306.275	Hydrophilic surface: 153.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.