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MMsINC code: MMs00325319

Type: Ionized
Formula: C₁₇H₂₀FN₆O₂+

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1N1CC[NH2+]CC1)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H19FN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-2-4-12(18)5-3-11)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5174 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -3.27774	SlogP: 0.0199	Reactive groups: 0

Topological Properties
Globularity: 0.22533	Sterimol/B1: 2.23214	Sterimol/B2: 3.24131	Sterimol/B3: 4.93104
Sterimol/B4: 10.4454	Sterimol/L: 13.5223

Surface and Volume Properties
Accessible surface: 570.325	Positive charged surface: 415.312	Negative charged surface: 155.014	Volume: 324.25
Hydrophobic surface: 372.95	Hydrophilic surface: 197.375

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

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Parent related molecule:

MMs00325318
ASINEX-ZINC04316572