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MMsINC code: MMs03739798

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4374 kcal/mol

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

Topological Properties
Globularity: 0.0659314	Sterimol/B1: 2.9945	Sterimol/B2: 3.89596	Sterimol/B3: 4.179
Sterimol/B4: 5.32705	Sterimol/L: 16.9722

Surface and Volume Properties
Accessible surface: 564.371	Positive charged surface: 262.872	Negative charged surface: 301.498	Volume: 300.625
Hydrophobic surface: 437.173	Hydrophilic surface: 127.198

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:

MMs03739797
PUBCHEM-ZINC06450650