MMsINC Database Search


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MMsINC code: MMs02289063

Type: Neutral
Formula: C₁₃H₁₀N₂O₅

SMILES:

O(C(=O)c1ccc(N)cc1O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O5/c14-8-1-6-11(12(16)7-8)13(17)20-10-4-2-9(3-5-10)15(18)19/h1-7,16H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7279 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -3.6481	SlogP: 2.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0500517	Sterimol/B1: 2.27636	Sterimol/B2: 3.70665	Sterimol/B3: 4.21344
Sterimol/B4: 4.31353	Sterimol/L: 16.3689

Surface and Volume Properties
Accessible surface: 479.153	Positive charged surface: 245.42	Negative charged surface: 233.733	Volume: 232.375
Hydrophobic surface: 271.658	Hydrophilic surface: 207.495

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.