MMsINC Database Search


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

MMsINC code: MMs03398452

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1ccc2c(cccc2)c1C1NC(Cc2[nH]cnc12)C(O)=O

InChI:

InChI=1/C17H15N3O3/c21-13-6-5-9-3-1-2-4-10(9)14(13)16-15-11(18-8-19-15)7-12(20-16)17(22)23/h1-6,8,12,16,20-21H,7H2,(H,18,19)(H,22,23)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.408 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.49898	SlogP: 2.05227	Reactive groups: 0

Topological Properties
Globularity: 0.245214	Sterimol/B1: 3.32985	Sterimol/B2: 4.30371	Sterimol/B3: 6.16121
Sterimol/B4: 6.53135	Sterimol/L: 13.5923

Surface and Volume Properties
Accessible surface: 513.948	Positive charged surface: 328.659	Negative charged surface: 175.885	Volume: 278.625
Hydrophobic surface: 343.157	Hydrophilic surface: 170.791

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.