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MMsINC code: MMs00267554

Type: Ionized
Formula: C₁₆H₂₀FN₆O₂+

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCC[NH3+])N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H19FN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-8-7-18)9-10-3-5-11(17)6-4-10/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.1557 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -2.81638	SlogP: 0.6325	Reactive groups: 0

Topological Properties
Globularity: 0.168244	Sterimol/B1: 3.13308	Sterimol/B2: 3.74385	Sterimol/B3: 4.62937
Sterimol/B4: 8.01038	Sterimol/L: 12.8666

Surface and Volume Properties
Accessible surface: 551.938	Positive charged surface: 416.922	Negative charged surface: 135.015	Volume: 316
Hydrophobic surface: 399.457	Hydrophilic surface: 152.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00267553
ASINEX-ZINC02284808