MMsINC Database Search


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MMsINC code: MMs00844173

Type: Neutral
Formula: C₂₀H₁₅FN₄O

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C20H15FN4O/c21-16-4-1-5-17(10-16)25-13-24-18-9-15(6-7-19(18)25)20(26)23-12-14-3-2-8-22-11-14/h1-11,13H,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7165 kcal/mol

Physical Properties
Molecular Weight: 346.365 g/mol	logS: -4.47332	SlogP: 3.756	Reactive groups: 0

Topological Properties
Globularity: 0.0397757	Sterimol/B1: 2.83914	Sterimol/B2: 3.69831	Sterimol/B3: 4.37004
Sterimol/B4: 6.36412	Sterimol/L: 17.2234

Surface and Volume Properties
Accessible surface: 604.611	Positive charged surface: 356.008	Negative charged surface: 248.603	Volume: 322
Hydrophobic surface: 511.352	Hydrophilic surface: 93.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.