MMsINC Database Search


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MMsINC code: MMs00780445

Type: Neutral
Formula: C₂₂H₁₅FN₄O₃

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C22H15FN4O3/c23-16-8-6-15(7-9-16)21-20(14-26(25-21)18-4-2-1-3-5-18)22(28)24-17-10-12-19(13-11-17)27(29)30/h1-14H,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.725 kcal/mol

Physical Properties
Molecular Weight: 402.385 g/mol	logS: -6.98917	SlogP: 4.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0237913	Sterimol/B1: 2.83259	Sterimol/B2: 3.12136	Sterimol/B3: 3.22709
Sterimol/B4: 10.633	Sterimol/L: 18.2799

Surface and Volume Properties
Accessible surface: 653.948	Positive charged surface: 287.957	Negative charged surface: 365.991	Volume: 356.5
Hydrophobic surface: 519.056	Hydrophilic surface: 134.892

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