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CHEMBLOCK-ZINC04625906

MMsINC code: MMs00565786

Type: Ionized
Formula: C₁₇H₁₇FN₃O₃+

SMILES:

Fc1cc(ccc1)C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C17H16FN3O3/c1-10(22)14-15(11-3-2-4-12(18)7-11)21(17(24)16(14)23)6-5-13-8-19-9-20-13/h2-4,7-9,15,22H,5-6H2,1H3,(H,19,20)/p+1/b14-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3011 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -2.95916	SlogP: 1.59047	Reactive groups: 1

Topological Properties
Globularity: 0.125717	Sterimol/B1: 2.40911	Sterimol/B2: 5.52031	Sterimol/B3: 5.62318
Sterimol/B4: 5.71458	Sterimol/L: 14.5004

Surface and Volume Properties
Accessible surface: 540.4	Positive charged surface: 355.19	Negative charged surface: 185.21	Volume: 302.875
Hydrophobic surface: 331.644	Hydrophilic surface: 208.756

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

MMs00565780
CHEMBLOCK-ZINC04625906