MMsINC Database Search


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MMsINC code: MMs00343374

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18FN3O/c19-15-7-5-13(6-8-15)18(23)21-10-9-20-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,20,22H,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4019 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -3.65073	SlogP: 3.093	Reactive groups: 0

Topological Properties
Globularity: 0.0426583	Sterimol/B1: 2.43579	Sterimol/B2: 2.7013	Sterimol/B3: 4.53929
Sterimol/B4: 6.64947	Sterimol/L: 19.3263

Surface and Volume Properties
Accessible surface: 588.664	Positive charged surface: 338.724	Negative charged surface: 244.945	Volume: 299.875
Hydrophobic surface: 476.73	Hydrophilic surface: 111.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00343375
ASINEX-ZINC04498144