MMsINC Database Search


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MMsINC code: MMs03076230

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0438 kcal/mol

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

Topological Properties
Globularity: 0.130624	Sterimol/B1: 2.87059	Sterimol/B2: 3.49331	Sterimol/B3: 3.81539
Sterimol/B4: 8.05537	Sterimol/L: 12.4342

Surface and Volume Properties
Accessible surface: 433.537	Positive charged surface: 230.007	Negative charged surface: 203.53	Volume: 221.125
Hydrophobic surface: 187.779	Hydrophilic surface: 245.758

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.