MMsINC Database Search


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MMsINC code: MMs00180509

Type: Neutral
Formula: C₁₇H₁₃FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H13FN4O3/c1-21-15(12-3-2-4-14(9-12)22(24)25)10-19-17(21)20-16(23)11-5-7-13(18)8-6-11/h2-10H,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9771 kcal/mol

Physical Properties
Molecular Weight: 340.314 g/mol	logS: -5.93523	SlogP: 3.7459	Reactive groups: 0

Topological Properties
Globularity: 0.00592215	Sterimol/B1: 2.30058	Sterimol/B2: 2.41155	Sterimol/B3: 2.62802
Sterimol/B4: 6.31273	Sterimol/L: 19.1325

Surface and Volume Properties
Accessible surface: 557.35	Positive charged surface: 281.284	Negative charged surface: 276.066	Volume: 294.875
Hydrophobic surface: 412.678	Hydrophilic surface: 144.672

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.