MMsINC Database Search


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MMsINC code: MMs03270732

Type: Neutral
Formula: C₁₅H₁₀N₂O₅

SMILES:

O1C(=O)/C(/N=C1C)=C/c1oc(cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H10N2O5/c1-9-16-12(15(18)21-9)8-10-6-7-14(22-10)11-4-2-3-5-13(11)17(19)20/h2-8H,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.27 kcal/mol

Physical Properties
Molecular Weight: 298.254 g/mol	logS: -6.23345	SlogP: 3.1709	Reactive groups: 0

Topological Properties
Globularity: 0.0593658	Sterimol/B1: 2.82194	Sterimol/B2: 3.14685	Sterimol/B3: 4.43368
Sterimol/B4: 6.6836	Sterimol/L: 14.9924

Surface and Volume Properties
Accessible surface: 498.656	Positive charged surface: 255.803	Negative charged surface: 242.854	Volume: 257.75
Hydrophobic surface: 371.664	Hydrophilic surface: 126.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.