MMsINC Database Search


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MMsINC code: MMs01632759

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(C)c1cc(Nc2ccc(cc2[N+](=O)[O-])C(=O)N)ccc1

InChI:

InChI=1/C14H13N3O4/c1-21-11-4-2-3-10(8-11)16-12-6-5-9(14(15)18)7-13(12)17(19)20/h2-8,16H,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.679 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -4.09793	SlogP: 2.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0851915	Sterimol/B1: 3.48024	Sterimol/B2: 3.83505	Sterimol/B3: 3.93594
Sterimol/B4: 5.49896	Sterimol/L: 16.422

Surface and Volume Properties
Accessible surface: 496.54	Positive charged surface: 287.481	Negative charged surface: 209.059	Volume: 253.375
Hydrophobic surface: 300.789	Hydrophilic surface: 195.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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.