MMsINC Database Search


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

MMsINC code: MMs03895014

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1cc(O)c(cc1)/C(=N/NC(=O)c1cccnc1)/C

InChI:

InChI=1/C15H15N3O3/c1-10(13-6-5-12(21-2)8-14(13)19)17-18-15(20)11-4-3-7-16-9-11/h3-9,19H,1-2H3,(H,18,20)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.2746	SlogP: 1.9498	Reactive groups: 0

Topological Properties
Globularity: 0.0903499	Sterimol/B1: 2.16339	Sterimol/B2: 2.62513	Sterimol/B3: 4.61913
Sterimol/B4: 9.60455	Sterimol/L: 13.1697

Surface and Volume Properties
Accessible surface: 523.755	Positive charged surface: 355.928	Negative charged surface: 167.827	Volume: 269.125
Hydrophobic surface: 400.24	Hydrophilic surface: 123.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.