MMsINC Database Search


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MMsINC code: MMs00584837

Type: Neutral
Formula: C₁₆H₁₀N₂O₅

SMILES:

O1c2c(N\C(=C/C(=O)c3ccccc3)\C1=O)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C16H10N2O5/c19-14(10-4-2-1-3-5-10)9-13-16(20)23-15-7-6-11(18(21)22)8-12(15)17-13/h1-9,17H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.581 kcal/mol

Physical Properties
Molecular Weight: 310.265 g/mol	logS: -5.54893	SlogP: 2.6925	Reactive groups: 1

Topological Properties
Globularity: 0.0151795	Sterimol/B1: 2.23312	Sterimol/B2: 3.29185	Sterimol/B3: 4.52653
Sterimol/B4: 5.65242	Sterimol/L: 16.7725

Surface and Volume Properties
Accessible surface: 519.826	Positive charged surface: 225.086	Negative charged surface: 294.74	Volume: 264.375
Hydrophobic surface: 339.34	Hydrophilic surface: 180.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.