MMsINC Database Search


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MMsINC code: MMs00555929

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC(CC(C1)C)C

InChI:

InChI=1/C13H17N3O4/c1-9-5-10(2)8-14(7-9)12-4-3-11(15(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.474 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -4.05044	SlogP: 2.9853	Reactive groups: 0

Topological Properties
Globularity: 0.195192	Sterimol/B1: 2.39876	Sterimol/B2: 3.52781	Sterimol/B3: 5.69661
Sterimol/B4: 7.32258	Sterimol/L: 13.4898

Surface and Volume Properties
Accessible surface: 480.903	Positive charged surface: 259.269	Negative charged surface: 221.634	Volume: 252.625
Hydrophobic surface: 286.66	Hydrophilic surface: 194.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.