MMsINC Database Search


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MMsINC code: MMs00565776

Type: Ionized
Formula: C₁₇H₁₇FN₃O₃+

SMILES:

Fc1cc(ccc1)C1N(CCc2[nH+]c[nH]c2)C(=O)C(O)=C1C(=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/h2-4,7-9,15,23H,5-6H2,1H3,(H,19,20)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4299 kcal/mol

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

Topological Properties
Globularity: 0.188486	Sterimol/B1: 2.02563	Sterimol/B2: 4.3636	Sterimol/B3: 6.73391
Sterimol/B4: 7.12334	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 558.47	Positive charged surface: 370.669	Negative charged surface: 187.801	Volume: 301.625
Hydrophobic surface: 337.699	Hydrophilic surface: 220.771

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:

MMs00565772
CHEMBLOCK-ZINC04625905