MMsINC Database Search


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MMsINC code: MMs02327580

Type: Neutral
Formula: C₁₃H₁₀N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])Cc1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C13H10N2O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7994 kcal/mol

Physical Properties
Molecular Weight: 290.231 g/mol	logS: -4.35782	SlogP: 2.50497	Reactive groups: 0

Topological Properties
Globularity: 0.112345	Sterimol/B1: 3.03898	Sterimol/B2: 3.38511	Sterimol/B3: 3.76126
Sterimol/B4: 6.16345	Sterimol/L: 13.5272

Surface and Volume Properties
Accessible surface: 472.337	Positive charged surface: 213.569	Negative charged surface: 258.768	Volume: 237
Hydrophobic surface: 232.386	Hydrophilic surface: 239.951

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.