MMsINC Database Search


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

MMsINC code: MMs03089264

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncc(cc1)C)C

InChI:

InChI=1/C17H15N3O3/c1-10-7-8-13(18-9-10)19-16(22)14-15(21)11-5-3-4-6-12(11)20(2)17(14)23/h3-9,23H,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8219 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.22151	SlogP: 2.43082	Reactive groups: 1

Topological Properties
Globularity: 0.0287924	Sterimol/B1: 3.1625	Sterimol/B2: 3.24809	Sterimol/B3: 4.60349
Sterimol/B4: 4.76459	Sterimol/L: 17.3719

Surface and Volume Properties
Accessible surface: 534.402	Positive charged surface: 336.93	Negative charged surface: 197.472	Volume: 284.875
Hydrophobic surface: 410.702	Hydrophilic surface: 123.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.