MMsINC Database Search


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MMsINC code: MMs00498252

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1cc2c([nH]c(C)c2CCNC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7931 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -5.04888	SlogP: 3.49609	Reactive groups: 0

Topological Properties
Globularity: 0.0662001	Sterimol/B1: 2.0369	Sterimol/B2: 4.29873	Sterimol/B3: 4.38328
Sterimol/B4: 8.59043	Sterimol/L: 18.1861

Surface and Volume Properties
Accessible surface: 582.846	Positive charged surface: 283.41	Negative charged surface: 294.441	Volume: 306.625
Hydrophobic surface: 429.427	Hydrophilic surface: 153.419

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.