MMsINC Database Search


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

MMsINC code: MMs00558406

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)Cn1c2c(nc1)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H16N4O5/c1-19-14-13(15(22)18-16(19)23)20(8-17-14)7-10(21)9-4-5-11(24-2)12(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.515 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -2.99433	SlogP: 1.3492	Reactive groups: 0

Topological Properties
Globularity: 0.077044	Sterimol/B1: 3.93342	Sterimol/B2: 4.24199	Sterimol/B3: 4.97779
Sterimol/B4: 5.28857	Sterimol/L: 17.6774

Surface and Volume Properties
Accessible surface: 576.678	Positive charged surface: 430.474	Negative charged surface: 146.204	Volume: 300.5
Hydrophobic surface: 397.395	Hydrophilic surface: 179.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.