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MMsINC code: MMs00105292

Type: Tautomer
Formula: C₁₈H₁₈FN₃O₃

SMILES:

Fc1ccccc1C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6675 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -2.89138	SlogP: 2.7588	Reactive groups: 1

Topological Properties
Globularity: 0.145992	Sterimol/B1: 3.40787	Sterimol/B2: 4.39234	Sterimol/B3: 4.81563
Sterimol/B4: 6.12275	Sterimol/L: 14.1615

Surface and Volume Properties
Accessible surface: 550.411	Positive charged surface: 357.95	Negative charged surface: 192.461	Volume: 314.25
Hydrophobic surface: 400.225	Hydrophilic surface: 150.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00105291
ASINEX-ZINC00273506