MMsINC Database Search


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MMsINC code: MMs03782739

Type: Neutral
Formula: C₁₀H₁₀F₂N₄O₂

SMILES:

FC1(F)CC(OC1CO)n1ncc2c1ncnc2

InChI:

InChI=1/C10H10F2N4O2/c11-10(12)1-8(18-7(10)4-17)16-9-6(3-15-16)2-13-5-14-9/h2-3,5,7-8,17H,1,4H2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0396 kcal/mol

Physical Properties
Molecular Weight: 256.212 g/mol	logS: -2.10375	SlogP: 1.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0896409	Sterimol/B1: 3.33259	Sterimol/B2: 3.38421	Sterimol/B3: 3.71824
Sterimol/B4: 4.7701	Sterimol/L: 12.8181

Surface and Volume Properties
Accessible surface: 431.493	Positive charged surface: 295.749	Negative charged surface: 129.658	Volume: 205.25
Hydrophobic surface: 237.65	Hydrophilic surface: 193.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.