MMsINC Database Search


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MMsINC code: MMs01676465

Type: Neutral
Formula: C₁₇H₁₇FN₆

SMILES:

Fc1cc(NCC=2N=C(NC(N=2)=N)Nc2ccccc2C)ccc1

InChI:

InChI=1/C17H17FN6/c1-11-5-2-3-8-14(11)21-17-23-15(22-16(19)24-17)10-20-13-7-4-6-12(18)9-13/h2-9,20H,10H2,1H3,(H3,19,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8717 kcal/mol

Physical Properties
Molecular Weight: 324.363 g/mol	logS: -4.84416	SlogP: 2.95059	Reactive groups: 0

Topological Properties
Globularity: 0.0162794	Sterimol/B1: 2.22948	Sterimol/B2: 3.63545	Sterimol/B3: 5.73073
Sterimol/B4: 6.21362	Sterimol/L: 16.632

Surface and Volume Properties
Accessible surface: 579.942	Positive charged surface: 346.016	Negative charged surface: 233.926	Volume: 303.5
Hydrophobic surface: 430.539	Hydrophilic surface: 149.403

Pharmacophoric Properties
Hydrogen bond donors: 4	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.