MMsINC Database Search


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MMsINC code: MMs03075691

Type: Neutral
Formula: C₁₂H₁₀FN₃O₄

SMILES:

Fc1cc2c(OC(CC23NC(=O)NC3=O)C(=O)N)cc1

InChI:

InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0256 kcal/mol

Physical Properties
Molecular Weight: 279.227 g/mol	logS: -2.88291	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.130667	Sterimol/B1: 2.87069	Sterimol/B2: 3.49594	Sterimol/B3: 3.81351
Sterimol/B4: 8.0546	Sterimol/L: 12.4343

Surface and Volume Properties
Accessible surface: 435.472	Positive charged surface: 229.719	Negative charged surface: 205.753	Volume: 221.125
Hydrophobic surface: 188.201	Hydrophilic surface: 247.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.