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MMsINC code: MMs00412260

Type: Neutral
Formula: C₁₂H₁₄N₄O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CC(NCC2)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H14N4O6/c1-7-6-14(3-2-13-7)11-9(15(19)20)4-8(12(17)18)5-10(11)16(21)22/h4-5,7,13H,2-3,6H2,1H3,(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.354 kcal/mol

Physical Properties
Molecular Weight: 310.266 g/mol	logS: -3.10514	SlogP: 0.9993	Reactive groups: 0

Topological Properties
Globularity: 0.129298	Sterimol/B1: 2.50267	Sterimol/B2: 3.58756	Sterimol/B3: 5.11971
Sterimol/B4: 6.63182	Sterimol/L: 13.8305

Surface and Volume Properties
Accessible surface: 470.254	Positive charged surface: 256.299	Negative charged surface: 213.956	Volume: 250.875
Hydrophobic surface: 210.001	Hydrophilic surface: 260.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.