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MMsINC code: MMs00290619

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccc(NC(=O)C(Cc2ccccc2C)c2[nH]nnn2)cc1

InChI:

InChI=1/C17H16FN5O/c1-11-4-2-3-5-12(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,(H,19,24)(H,20,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7674 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -3.67157	SlogP: 2.61219	Reactive groups: 0

Topological Properties
Globularity: 0.0594631	Sterimol/B1: 2.31224	Sterimol/B2: 2.45275	Sterimol/B3: 4.02076
Sterimol/B4: 8.01111	Sterimol/L: 16.7245

Surface and Volume Properties
Accessible surface: 543.185	Positive charged surface: 260.386	Negative charged surface: 251.825	Volume: 295.125
Hydrophobic surface: 446.83	Hydrophilic surface: 96.355

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00290620
ASINEX-ZINC03863258