MMsINC Database Search


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

MMsINC code: MMs00763102

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

o1cccc1C(NC(=O)C(C)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O

InChI:

InChI=1/C18H17N3O5/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2536 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -4.4782	SlogP: 3.3987	Reactive groups: 0

Topological Properties
Globularity: 0.166249	Sterimol/B1: 2.29205	Sterimol/B2: 3.8862	Sterimol/B3: 5.20078
Sterimol/B4: 9.40168	Sterimol/L: 15.4575

Surface and Volume Properties
Accessible surface: 592.221	Positive charged surface: 319.436	Negative charged surface: 267.188	Volume: 314.75
Hydrophobic surface: 394.117	Hydrophilic surface: 198.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.