MMsINC Database Search


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MMsINC code: MMs01322342

Type: Neutral
Formula: C₁₃H₁₁F₂N₃O₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1nc(ccn1)C

InChI:

InChI=1/C13H11F2N3O2/c1-8-5-6-16-13(17-8)18-11(19)9-3-2-4-10(7-9)20-12(14)15/h2-7,12H,1H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7802 kcal/mol

Physical Properties
Molecular Weight: 279.246 g/mol	logS: -3.30711	SlogP: 3.05862	Reactive groups: 0

Topological Properties
Globularity: 0.0075981	Sterimol/B1: 2.63578	Sterimol/B2: 2.64053	Sterimol/B3: 3.13035
Sterimol/B4: 5.77019	Sterimol/L: 16.4318

Surface and Volume Properties
Accessible surface: 489.512	Positive charged surface: 282.855	Negative charged surface: 206.657	Volume: 237.5
Hydrophobic surface: 330.628	Hydrophilic surface: 158.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.