MMsINC Database Search


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

MMsINC code: MMs03928699

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1\C=N\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O2/c1-20-12-7-8-15(21-2)11(9-12)10-17-16-18-13-5-3-4-6-14(13)19-16/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3209 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.43182	SlogP: 3.3307	Reactive groups: 0

Topological Properties
Globularity: 0.00470128	Sterimol/B1: 2.37481	Sterimol/B2: 2.37716	Sterimol/B3: 2.54702
Sterimol/B4: 7.39992	Sterimol/L: 17.2953

Surface and Volume Properties
Accessible surface: 535.437	Positive charged surface: 384.138	Negative charged surface: 151.299	Volume: 272.875
Hydrophobic surface: 449.466	Hydrophilic surface: 85.971

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: no related molecules available.