MMsINC Database Search


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MMsINC code: MMs00242537

Type: Neutral
Formula: C₁₆H₁₇FN₆

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2NCC1CC1)C

InChI:

InChI=1/C16H17FN6/c1-10-19-15(18-8-11-6-7-11)14-16(20-10)23(22-21-14)9-12-4-2-3-5-13(12)17/h2-5,11H,6-9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1201 kcal/mol

Physical Properties
Molecular Weight: 312.352 g/mol	logS: -3.50963	SlogP: 2.80542	Reactive groups: 0

Topological Properties
Globularity: 0.091984	Sterimol/B1: 2.01707	Sterimol/B2: 3.93179	Sterimol/B3: 4.32901
Sterimol/B4: 7.55537	Sterimol/L: 16.415

Surface and Volume Properties
Accessible surface: 566.958	Positive charged surface: 363.461	Negative charged surface: 203.497	Volume: 295.25
Hydrophobic surface: 419.532	Hydrophilic surface: 147.426

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.