MMsINC Database Search


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MMsINC code: MMs02928193

Type: Neutral
Formula: C₁₂H₁₀F₂N₄O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1cn(nc1C(=O)N)C

InChI:

InChI=1/C12H10F2N4O2/c1-18-5-8(10(17-18)11(15)19)16-12(20)9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8838 kcal/mol

Physical Properties
Molecular Weight: 280.234 g/mol	logS: -2.67992	SlogP: 1.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0786953	Sterimol/B1: 2.35864	Sterimol/B2: 3.87696	Sterimol/B3: 3.87973
Sterimol/B4: 7.53278	Sterimol/L: 14.2812

Surface and Volume Properties
Accessible surface: 485.044	Positive charged surface: 278.671	Negative charged surface: 206.372	Volume: 232.125
Hydrophobic surface: 313.325	Hydrophilic surface: 171.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.