MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01079175

Type: Neutral
Formula: C₁₄H₁₇N₃O₇

SMILES:

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

InChI:

InChI=1/C14H17N3O7/c1-8(2)4-12(14(19)24-3)15-13(18)9-5-10(16(20)21)7-11(6-9)17(22)23/h5-8,12H,4H2,1-3H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4991 kcal/mol

Physical Properties
Molecular Weight: 339.304 g/mol	logS: -5.07906	SlogP: 1.8205	Reactive groups: 0

Topological Properties
Globularity: 0.161821	Sterimol/B1: 2.33512	Sterimol/B2: 3.7457	Sterimol/B3: 6.61397
Sterimol/B4: 7.54115	Sterimol/L: 14.6194

Surface and Volume Properties
Accessible surface: 575.042	Positive charged surface: 290.111	Negative charged surface: 284.93	Volume: 290.875
Hydrophobic surface: 314.03	Hydrophilic surface: 261.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.