MMsINC Database Search


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MMsINC code: MMs00596479

Type: Neutral
Formula: C₁₇H₁₂FN₅O₂

SMILES:

Fc1ccccc1C1n2ncnc2NC(=C1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H12FN5O2/c18-14-7-2-1-6-13(14)16-9-15(21-17-19-10-20-22(16)17)11-4-3-5-12(8-11)23(24)25/h1-10,16H,(H,19,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2431 kcal/mol

Physical Properties
Molecular Weight: 337.314 g/mol	logS: -5.61681	SlogP: 3.4769	Reactive groups: 0

Topological Properties
Globularity: 0.122456	Sterimol/B1: 2.54811	Sterimol/B2: 3.34034	Sterimol/B3: 5.62217
Sterimol/B4: 7.41011	Sterimol/L: 15.2209

Surface and Volume Properties
Accessible surface: 540.209	Positive charged surface: 256.825	Negative charged surface: 283.384	Volume: 291
Hydrophobic surface: 356.515	Hydrophilic surface: 183.694

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.