MMsINC Database Search


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MMsINC code: MMs00533419

Type: Neutral
Formula: C₁₄H₁₆FN₃O₄

SMILES:

Fc1cc(N2C(=O)C(NNC(=O)CCCO)CC2=O)ccc1

InChI:

InChI=1/C14H16FN3O4/c15-9-3-1-4-10(7-9)18-13(21)8-11(14(18)22)16-17-12(20)5-2-6-19/h1,3-4,7,11,16,19H,2,5-6,8H2,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8921 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -1.94504	SlogP: -0.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0414247	Sterimol/B1: 2.38819	Sterimol/B2: 2.60173	Sterimol/B3: 3.78887
Sterimol/B4: 7.1737	Sterimol/L: 18.088

Surface and Volume Properties
Accessible surface: 558.145	Positive charged surface: 333.71	Negative charged surface: 224.435	Volume: 269.75
Hydrophobic surface: 367.355	Hydrophilic surface: 190.79

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.