MMsINC Database Search


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MMsINC code: MMs00288145

Type: Neutral
Formula: C₁₂H₈N₂O₅

SMILES:

o1c(ccc1\C=C\[N+](=O)[O-])-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H8N2O5/c15-13(16)8-7-9-5-6-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9848 kcal/mol

Physical Properties
Molecular Weight: 260.205 g/mol	logS: -5.3287	SlogP: 3.1022	Reactive groups: 1

Topological Properties
Globularity: 0.0643177	Sterimol/B1: 2.15377	Sterimol/B2: 3.74777	Sterimol/B3: 4.24131
Sterimol/B4: 5.49772	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 455.675	Positive charged surface: 188.469	Negative charged surface: 267.205	Volume: 222.125
Hydrophobic surface: 299.97	Hydrophilic surface: 155.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.