MMsINC Database Search


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MMsINC code: MMs00794349

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

O=C1N(c2c(C1)cc([N+](=O)[O-])cc2)C(=O)C

InChI:

InChI=1/C10H8N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0068 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -2.84975	SlogP: 1.03037	Reactive groups: 0

Topological Properties
Globularity: 0.0173478	Sterimol/B1: 2.38122	Sterimol/B2: 2.51218	Sterimol/B3: 3.27079
Sterimol/B4: 4.76611	Sterimol/L: 12.5109

Surface and Volume Properties
Accessible surface: 388.117	Positive charged surface: 187.721	Negative charged surface: 200.397	Volume: 183.375
Hydrophobic surface: 234.508	Hydrophilic surface: 153.609

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.