MMsINC Database Search


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

MMsINC code: MMs00762821

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N/Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,1-3H3,(H2,19,20,21)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.05 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.17949	SlogP: 3.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0321589	Sterimol/B1: 2.55056	Sterimol/B2: 2.822	Sterimol/B3: 3.45273
Sterimol/B4: 7.41905	Sterimol/L: 17.465

Surface and Volume Properties
Accessible surface: 577.732	Positive charged surface: 431.7	Negative charged surface: 146.033	Volume: 309.75
Hydrophobic surface: 462.174	Hydrophilic surface: 115.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.