MMsINC Database Search


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

MMsINC code: MMs00533304

Type: Neutral
Formula: C₁₇H₁₇N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)18-9-22(14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6274 kcal/mol

Physical Properties
Molecular Weight: 371.353 g/mol	logS: -3.06649	SlogP: 1.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0666293	Sterimol/B1: 2.22665	Sterimol/B2: 4.90934	Sterimol/B3: 5.19925
Sterimol/B4: 5.96064	Sterimol/L: 17.1221

Surface and Volume Properties
Accessible surface: 611.024	Positive charged surface: 430.264	Negative charged surface: 180.76	Volume: 322.875
Hydrophobic surface: 438.735	Hydrophilic surface: 172.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.