MMsINC Database Search


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MMsINC code: MMs02049709

Type: Neutral
Formula: C₁₉H₁₇FN₆

SMILES:

Fc1ccc(Nc2nc(nc3n(ncc23)C)NCc2ccccc2)cc1

InChI:

InChI=1/C19H17FN6/c1-26-18-16(12-22-26)17(23-15-9-7-14(20)8-10-15)24-19(25-18)21-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2889 kcal/mol

Physical Properties
Molecular Weight: 348.385 g/mol	logS: -5.62163	SlogP: 4.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0742632	Sterimol/B1: 1.98191	Sterimol/B2: 3.44244	Sterimol/B3: 3.81781
Sterimol/B4: 12.0938	Sterimol/L: 15.2049

Surface and Volume Properties
Accessible surface: 605.555	Positive charged surface: 389.594	Negative charged surface: 210.019	Volume: 328
Hydrophobic surface: 523.284	Hydrophilic surface: 82.271

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.