MMsINC Database Search


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MMsINC code: MMs02055291

Type: Neutral
Formula: C₁₈H₁₆FN₃O₄

SMILES:

Fc1ccc(N2CC(NC(=O)Cc3ccc([N+](=O)[O-])cc3)CC2=O)cc1

InChI:

InChI=1/C18H16FN3O4/c19-13-3-7-15(8-4-13)21-11-14(10-18(21)24)20-17(23)9-12-1-5-16(6-2-12)22(25)26/h1-8,14H,9-11H2,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1224 kcal/mol

Physical Properties
Molecular Weight: 357.341 g/mol	logS: -4.59889	SlogP: 2.19807	Reactive groups: 0

Topological Properties
Globularity: 0.0328934	Sterimol/B1: 2.61718	Sterimol/B2: 3.51303	Sterimol/B3: 3.93185
Sterimol/B4: 5.76914	Sterimol/L: 20.1738

Surface and Volume Properties
Accessible surface: 597.323	Positive charged surface: 309.874	Negative charged surface: 287.449	Volume: 314.375
Hydrophobic surface: 439.914	Hydrophilic surface: 157.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.