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MMsINC code: MMs00314305

Type: Ionized
Formula: C₁₇H₁₅FN₅O-

SMILES:

Fc1ccc(NC(=O)C(Cc2ccc(cc2)C)c2nnn[n-]2)cc1

InChI:

InChI=1/C17H16FN5O/c1-11-2-4-12(5-3-11)10-15(16-20-22-23-21-16)17(24)19-14-8-6-13(18)7-9-14/h2-9,15H,10H2,1H3,(H2,19,20,21,22,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5311 kcal/mol

Physical Properties
Molecular Weight: 324.339 g/mol	logS: -3.69596	SlogP: 2.24129	Reactive groups: 0

Topological Properties
Globularity: 0.0622021	Sterimol/B1: 2.50633	Sterimol/B2: 3.54236	Sterimol/B3: 4.65152
Sterimol/B4: 5.80158	Sterimol/L: 17.9651

Surface and Volume Properties
Accessible surface: 568.541	Positive charged surface: 256.18	Negative charged surface: 312.362	Volume: 301.625
Hydrophobic surface: 441.797	Hydrophilic surface: 126.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00314304
ASINEX-ZINC04169458