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MMsINC code: MMs00290623

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)C)c1[nH]nnn1

InChI:

InChI=1/C17H16FN5O/c1-11-2-8-14(9-3-11)19-17(24)15(16-20-22-23-21-16)10-12-4-6-13(18)7-5-12/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)=70.1996 kcal/mol

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

Topological Properties
Globularity: 0.0376991	Sterimol/B1: 3.01745	Sterimol/B2: 3.14223	Sterimol/B3: 3.43106
Sterimol/B4: 5.99535	Sterimol/L: 17.6379

Surface and Volume Properties
Accessible surface: 561.096	Positive charged surface: 281.831	Negative charged surface: 249.026	Volume: 298.625
Hydrophobic surface: 464.419	Hydrophilic surface: 96.677

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

MMs00290624
ASINEX-ZINC03863262