MMsINC Database Search


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MMsINC code: MMs00756426

Type: Neutral
Formula: C₁₄H₂₀N₄O₆

SMILES:

O1CCN(CC1)c1cc(NC(CO)(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N4O6/c1-14(2,9-19)15-10-7-12(16-3-5-24-6-4-16)13(18(22)23)8-11(10)17(20)21/h7-8,15,19H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.965 kcal/mol

Physical Properties
Molecular Weight: 340.336 g/mol	logS: -3.43257	SlogP: 1.5224	Reactive groups: 0

Topological Properties
Globularity: 0.138949	Sterimol/B1: 2.39381	Sterimol/B2: 2.89385	Sterimol/B3: 4.84211
Sterimol/B4: 7.94514	Sterimol/L: 12.6566

Surface and Volume Properties
Accessible surface: 525.855	Positive charged surface: 325.559	Negative charged surface: 200.295	Volume: 293
Hydrophobic surface: 291.238	Hydrophilic surface: 234.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.