MMsINC Database Search


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

MMsINC code: MMs01704623

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1nccnc1N)c1ccccc1

InChI:

InChI=1/C17H18N4O4/c18-15-13(19-6-7-20-15)17(23)25-14(12-4-2-1-3-5-12)16(22)21-8-10-24-11-9-21/h1-7,14H,8-11H2,(H2,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.142 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -1.56135	SlogP: 0.9112	Reactive groups: 0

Topological Properties
Globularity: 0.167294	Sterimol/B1: 2.50478	Sterimol/B2: 3.37463	Sterimol/B3: 4.97561
Sterimol/B4: 8.49812	Sterimol/L: 15.5643

Surface and Volume Properties
Accessible surface: 573.729	Positive charged surface: 423.979	Negative charged surface: 149.75	Volume: 311.75
Hydrophobic surface: 409.691	Hydrophilic surface: 164.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.