MMsINC Database Search


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

MMsINC code: MMs01636536

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(NC(=O)C)C(C)C

InChI:

InChI=1/C13H17N3O4/c1-8(2)12(14-9(3)17)13(18)15-10-5-4-6-11(7-10)16(19)20/h4-8,12H,1-3H3,(H,14,17)(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2409 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.28788	SlogP: 1.694	Reactive groups: 0

Topological Properties
Globularity: 0.0880445	Sterimol/B1: 2.32986	Sterimol/B2: 3.4741	Sterimol/B3: 4.02975
Sterimol/B4: 6.36555	Sterimol/L: 15.7752

Surface and Volume Properties
Accessible surface: 508.272	Positive charged surface: 275.486	Negative charged surface: 232.786	Volume: 256.375
Hydrophobic surface: 324.017	Hydrophilic surface: 184.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.