MMsINC Database Search


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MMsINC code: MMs03486081

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=[N+](/[O-])\C1(CCCCC1=O)C

InChI:

InChI=1/C12H14N2O5/c1-12(7-3-2-4-10(12)15)13(16)8-9-5-6-11(19-9)14(17)18/h5-6,8H,2-4,7H2,1H3/b13-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.405 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -3.96674	SlogP: 2.0188	Reactive groups: 0

Topological Properties
Globularity: 0.230004	Sterimol/B1: 2.36188	Sterimol/B2: 3.67268	Sterimol/B3: 5.42148
Sterimol/B4: 5.67839	Sterimol/L: 12.1519

Surface and Volume Properties
Accessible surface: 429.381	Positive charged surface: 215.713	Negative charged surface: 213.668	Volume: 228.25
Hydrophobic surface: 268.019	Hydrophilic surface: 161.362

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.