MMsINC Database Search


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MMsINC code: MMs02069033

Type: Neutral
Formula: C₁₂H₁₁FN₆

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(nnc12)C

InChI:

InChI=1/C12H11FN6/c1-19-12-10(17-18-19)11(15-7-16-12)14-6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0047 kcal/mol

Physical Properties
Molecular Weight: 258.26 g/mol	logS: -2.88863	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0630832	Sterimol/B1: 3.0479	Sterimol/B2: 3.61892	Sterimol/B3: 3.61966
Sterimol/B4: 5.81848	Sterimol/L: 15.4754

Surface and Volume Properties
Accessible surface: 480.379	Positive charged surface: 309.864	Negative charged surface: 170.516	Volume: 231.875
Hydrophobic surface: 342.274	Hydrophilic surface: 138.105

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.