MMsINC Database Search


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MMsINC code: MMs00838988

Type: Neutral
Formula: C₁₁H₁₃F₂N₅

SMILES:

Fc1cc(F)ccc1N1C(N=C(N=C1N)N)(C)C

InChI:

InChI=1/C11H13F2N5/c1-11(2)17-9(14)16-10(15)18(11)8-4-3-6(12)5-7(8)13/h3-5H,1-2H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1796 kcal/mol

Physical Properties
Molecular Weight: 253.256 g/mol	logS: -3.40143	SlogP: 1.1503	Reactive groups: 0

Topological Properties
Globularity: 0.28009	Sterimol/B1: 2.38931	Sterimol/B2: 3.37451	Sterimol/B3: 4.43451
Sterimol/B4: 6.62118	Sterimol/L: 12.6739

Surface and Volume Properties
Accessible surface: 428.986	Positive charged surface: 257.649	Negative charged surface: 171.338	Volume: 220.875
Hydrophobic surface: 239.031	Hydrophilic surface: 189.955

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.