MMsINC Database Search


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MMsINC code: MMs00048590

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

O(C(=O)c1cc(N)cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9911 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -2.27772	SlogP: 0.9636	Reactive groups: 0

Topological Properties
Globularity: 0.00993503	Sterimol/B1: 2.37441	Sterimol/B2: 2.37559	Sterimol/B3: 4.44123
Sterimol/B4: 5.32145	Sterimol/L: 11.2852

Surface and Volume Properties
Accessible surface: 382.521	Positive charged surface: 219.396	Negative charged surface: 163.125	Volume: 165
Hydrophobic surface: 196.909	Hydrophilic surface: 185.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.