MMsINC Database Search


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MMsINC code: MMs02200206

Type: Neutral
Formula: C₁₆H₁₄N₄O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C16H14N4O5/c21-14-7-6-11(8-13(14)20(24)25)9-18-19-15(22)10-17-16(23)12-4-2-1-3-5-12/h1-9,21H,10H2,(H,17,23)(H,19,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.388 kcal/mol

Physical Properties
Molecular Weight: 342.311 g/mol	logS: -4.139	SlogP: 1.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0019207	Sterimol/B1: 2.33523	Sterimol/B2: 2.41443	Sterimol/B3: 3.09997
Sterimol/B4: 5.50996	Sterimol/L: 21.0253

Surface and Volume Properties
Accessible surface: 606.616	Positive charged surface: 317.012	Negative charged surface: 289.604	Volume: 299.75
Hydrophobic surface: 355.783	Hydrophilic surface: 250.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.