MMsINC Database Search


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MMsINC code: MMs00091737

Type: Neutral
Formula: C₁₁H₁₃F₂N₅

SMILES:

Fc1cc(NC=2NC(N=C(N=2)N)(C)C)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2795 kcal/mol

Physical Properties
Molecular Weight: 253.256 g/mol	logS: -3.40143	SlogP: 1.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0807967	Sterimol/B1: 2.45099	Sterimol/B2: 3.70892	Sterimol/B3: 4.21509
Sterimol/B4: 5.33939	Sterimol/L: 13.6841

Surface and Volume Properties
Accessible surface: 454.943	Positive charged surface: 278.953	Negative charged surface: 175.99	Volume: 222.875
Hydrophobic surface: 295.599	Hydrophilic surface: 159.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.