MMsINC Database Search


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MMsINC code: MMs03419638

Type: Neutral
Formula: C₁₆H₁₃FN₄O₄

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1-c1noc(c1)C#N

InChI:

InChI=1/C16H13FN4O4/c1-9(22)19-7-12-8-21(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(6-18)25-20-15/h2-5,12H,7-8H2,1H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6183 kcal/mol

Physical Properties
Molecular Weight: 344.302 g/mol	logS: -3.72693	SlogP: 1.81368	Reactive groups: 0

Topological Properties
Globularity: 0.0252709	Sterimol/B1: 3.06646	Sterimol/B2: 3.27852	Sterimol/B3: 3.93326
Sterimol/B4: 4.60381	Sterimol/L: 20.9415

Surface and Volume Properties
Accessible surface: 570.439	Positive charged surface: 312.505	Negative charged surface: 257.934	Volume: 296
Hydrophobic surface: 343.434	Hydrophilic surface: 227.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.