MMsINC Database Search


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

MMsINC code: MMs01081759

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O3/c1-21-13-8-7-10(9-14(13)22-2)15(20)19-16-17-11-5-3-4-6-12(11)18-16/h3-9H,1-2H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.602 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.47707	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.00438201	Sterimol/B1: 2.04303	Sterimol/B2: 2.37359	Sterimol/B3: 2.38101
Sterimol/B4: 7.47308	Sterimol/L: 17.7735

Surface and Volume Properties
Accessible surface: 542.265	Positive charged surface: 367.043	Negative charged surface: 175.222	Volume: 277.5
Hydrophobic surface: 429.73	Hydrophilic surface: 112.535

Pharmacophoric Properties
Hydrogen bond donors: 3	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.