MMsINC Database Search


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MMsINC code: MMs03419669

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

O(C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC

InChI:

InChI=1/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6522 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -3.73575	SlogP: 1.60857	Reactive groups: 1

Topological Properties
Globularity: 0.0696339	Sterimol/B1: 2.65637	Sterimol/B2: 3.74212	Sterimol/B3: 3.74714
Sterimol/B4: 5.21024	Sterimol/L: 14.6003

Surface and Volume Properties
Accessible surface: 442.996	Positive charged surface: 211.179	Negative charged surface: 231.817	Volume: 208.375
Hydrophobic surface: 247.009	Hydrophilic surface: 195.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.