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MMsINC code: MMs03739808

Type: Ionized
Formula: C₁₇H₁₅FN₅O-

SMILES:

Fc1ccccc1NC(=O)C(Cc1cc(ccc1)C)c1nnn[n-]1

InChI:

InChI=1/C17H16FN5O/c1-11-5-4-6-12(9-11)10-13(16-20-22-23-21-16)17(24)19-15-8-3-2-7-14(15)18/h2-9,13H,10H2,1H3,(H2,19,20,21,22,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4833 kcal/mol

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

Topological Properties
Globularity: 0.0832333	Sterimol/B1: 2.10859	Sterimol/B2: 2.86842	Sterimol/B3: 4.64797
Sterimol/B4: 8.11767	Sterimol/L: 16.6296

Surface and Volume Properties
Accessible surface: 568.472	Positive charged surface: 263.144	Negative charged surface: 305.329	Volume: 298.75
Hydrophobic surface: 441.977	Hydrophilic surface: 126.495

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:

MMs03739807
PUBCHEM-ZINC06450660