MMsINC Database Search


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MMsINC code: MMs01726758

Type: Neutral
Formula: C₁₆H₁₂FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)c1cc2[nH]c(nc2cc1)NC(OC)=O

InChI:

InChI=1/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2717 kcal/mol

Physical Properties
Molecular Weight: 313.288 g/mol	logS: -5.05302	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.021836	Sterimol/B1: 2.51036	Sterimol/B2: 3.19707	Sterimol/B3: 3.29013
Sterimol/B4: 7.81514	Sterimol/L: 16.6378

Surface and Volume Properties
Accessible surface: 537.224	Positive charged surface: 313.599	Negative charged surface: 223.625	Volume: 271.75
Hydrophobic surface: 379.236	Hydrophilic surface: 157.988

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

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.