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MMsINC code: MMs03777231

Type: Neutral
Formula: C₉H₆N₂O₄

SMILES:

OC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H6N2O4/c10-5-8(9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9875 kcal/mol

Physical Properties
Molecular Weight: 206.157 g/mol	logS: -2.45791	SlogP: 1.28658	Reactive groups: 0

Topological Properties
Globularity: 0.119521	Sterimol/B1: 2.48611	Sterimol/B2: 3.32071	Sterimol/B3: 4.58922
Sterimol/B4: 5.04903	Sterimol/L: 12.0592

Surface and Volume Properties
Accessible surface: 379.4	Positive charged surface: 154.58	Negative charged surface: 224.82	Volume: 169.875
Hydrophobic surface: 140.881	Hydrophilic surface: 238.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03777232
PUBCHEM-ZINC06512684