MMsINC Database Search


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

MMsINC code: MMs02118421

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(CC(OC)=O)c1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C18H15N3O3/c1-23-17(22)12-24-14-7-5-13(6-8-14)18-20-11-9-16(21-18)15-4-2-3-10-19-15/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5499 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.53779	SlogP: 2.7574	Reactive groups: 1

Topological Properties
Globularity: 0.00346934	Sterimol/B1: 2.37522	Sterimol/B2: 2.3759	Sterimol/B3: 3.8208
Sterimol/B4: 7.09801	Sterimol/L: 19.323

Surface and Volume Properties
Accessible surface: 585.833	Positive charged surface: 393.5	Negative charged surface: 187.048	Volume: 308
Hydrophobic surface: 490.72	Hydrophilic surface: 95.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.