MMsINC Database Search


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MMsINC code: MMs00538717

Type: Neutral
Formula: C₁₈H₁₅FN₄O₅

SMILES:

Fc1cc2c([nH]c(C)c2CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])
c2)cc1

InChI:

InChI=1/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5896 kcal/mol

Physical Properties
Molecular Weight: 386.339 g/mol	logS: -5.83911	SlogP: 3.40429	Reactive groups: 0

Topological Properties
Globularity: 0.0927733	Sterimol/B1: 2.07646	Sterimol/B2: 4.49409	Sterimol/B3: 5.67202
Sterimol/B4: 8.49696	Sterimol/L: 18.1576

Surface and Volume Properties
Accessible surface: 616.746	Positive charged surface: 263.873	Negative charged surface: 347.878	Volume: 326.75
Hydrophobic surface: 382.004	Hydrophilic surface: 234.742

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