MMsINC Database Search


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

MMsINC code: MMs00259377

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCNCCO)cccc2

InChI:

InChI=1/C14H17N3O4/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21/h1-4,15,18H,5-8H2,(H,16,20)(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.617 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.63583	SlogP: -0.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0375162	Sterimol/B1: 2.42357	Sterimol/B2: 3.05081	Sterimol/B3: 4.19268
Sterimol/B4: 6.56774	Sterimol/L: 17.9688

Surface and Volume Properties
Accessible surface: 544.436	Positive charged surface: 370.985	Negative charged surface: 173.45	Volume: 266.5
Hydrophobic surface: 335.243	Hydrophilic surface: 209.193

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00259378
ASINEX-ZINC01878948