MMsINC Database Search


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MMsINC code: MMs00494533

Type: Tautomer
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1cccnc1

InChI:

InChI=1/C17H13FN2O3/c1-10(21)14-15(11-4-6-12(18)7-5-11)20(17(23)16(14)22)13-3-2-8-19-9-13/h2-9,15,21H,1H3/b14-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8211 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -2.96276	SlogP: 2.8052	Reactive groups: 1

Topological Properties
Globularity: 0.1584	Sterimol/B1: 3.18879	Sterimol/B2: 3.4068	Sterimol/B3: 4.27103
Sterimol/B4: 7.97425	Sterimol/L: 13.5615

Surface and Volume Properties
Accessible surface: 498.105	Positive charged surface: 283.959	Negative charged surface: 214.147	Volume: 275.125
Hydrophobic surface: 381.551	Hydrophilic surface: 116.554

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

search links for this molecule:

Parent related molecule:

MMs00494530
CHEMBLOCK-ZINC00079563