MMsINC Database Search


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MMsINC code: MMs03431880

Type: Neutral
Formula: C₁₆H₁₇FN₆O

SMILES:

Fc1cc(NCc2cnc3nc(nc(N)c3c2C)N)ccc1OC

InChI:

InChI=1/C16H17FN6O/c1-8-9(6-20-10-3-4-12(24-2)11(17)5-10)7-21-15-13(8)14(18)22-16(19)23-15/h3-5,7,20H,6H2,1-2H3,(H4,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5527 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -4.85174	SlogP: 2.52382	Reactive groups: 0

Topological Properties
Globularity: 0.0585972	Sterimol/B1: 2.90334	Sterimol/B2: 3.08328	Sterimol/B3: 4.51439
Sterimol/B4: 6.00701	Sterimol/L: 18.924

Surface and Volume Properties
Accessible surface: 558.594	Positive charged surface: 385.961	Negative charged surface: 166.381	Volume: 295.125
Hydrophobic surface: 338.187	Hydrophilic surface: 220.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.