MMsINC Database Search


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MMsINC code: MMs02862415

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])CCCCCC

InChI:

InChI=1/C12H16N2O5/c1-2-3-4-5-6-9-7-10(13(16)17)8-11(12(9)15)14(18)19/h7-8,15H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9875 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -5.33996	SlogP: 3.33137	Reactive groups: 0

Topological Properties
Globularity: 0.0631372	Sterimol/B1: 2.1268	Sterimol/B2: 4.2633	Sterimol/B3: 5.24964
Sterimol/B4: 5.42657	Sterimol/L: 15.3745

Surface and Volume Properties
Accessible surface: 491.499	Positive charged surface: 262.344	Negative charged surface: 229.154	Volume: 241.875
Hydrophobic surface: 280.434	Hydrophilic surface: 211.065

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.