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MMsINC code: MMs00542526

Type: Neutral
Formula: C₁₁H₁₃N₃O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NC(CC)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C11H13N3O6/c1-3-6(2)12-10-8(13(17)18)4-7(11(15)16)5-9(10)14(19)20/h4-6,12H,3H2,1-2H3,(H,15,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.144 kcal/mol

Physical Properties
Molecular Weight: 283.24 g/mol	logS: -3.58739	SlogP: 2.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0863931	Sterimol/B1: 2.47156	Sterimol/B2: 4.02645	Sterimol/B3: 4.20048
Sterimol/B4: 6.54193	Sterimol/L: 13.4964

Surface and Volume Properties
Accessible surface: 442.953	Positive charged surface: 218.031	Negative charged surface: 224.922	Volume: 233.25
Hydrophobic surface: 186.186	Hydrophilic surface: 256.767

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00542527
CHEMBLOCK-ZINC04117153