MMsINC Database Search


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

MMsINC code: MMs01035948

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2ncccc12)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9765 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.66616	SlogP: 2.8988	Reactive groups: 0

Topological Properties
Globularity: 0.129621	Sterimol/B1: 2.20993	Sterimol/B2: 3.12008	Sterimol/B3: 5.18233
Sterimol/B4: 10.0423	Sterimol/L: 13.0344

Surface and Volume Properties
Accessible surface: 523.88	Positive charged surface: 319.437	Negative charged surface: 204.443	Volume: 284.375
Hydrophobic surface: 360.785	Hydrophilic surface: 163.095

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

MMs01035949
CHEMDIV-ZINC06808431