MMsINC Database Search


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MMsINC code: MMs00046215

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

O(C(=O)C(C#N)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C10H8N2O4/c1-16-10(13)8(6-11)7-4-2-3-5-9(7)12(14)15/h2-5,8H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0349 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -2.87024	SlogP: 1.37498	Reactive groups: 0

Topological Properties
Globularity: 0.155085	Sterimol/B1: 2.55059	Sterimol/B2: 4.17131	Sterimol/B3: 5.01373
Sterimol/B4: 5.87121	Sterimol/L: 12.0206

Surface and Volume Properties
Accessible surface: 408.045	Positive charged surface: 204.951	Negative charged surface: 203.094	Volume: 190.875
Hydrophobic surface: 240.455	Hydrophilic surface: 167.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.