MMsINC Database Search


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

MMsINC code: MMs03361690

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)\C=C/c1ccccc1

InChI:

InChI=1/C17H15N3O/c21-17(11-10-13-6-2-1-3-7-13)18-12-16-19-14-8-4-5-9-15(14)20-16/h1-11H,12H2,(H,18,21)(H,19,20)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3433 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.05625	SlogP: 3.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0419656	Sterimol/B1: 2.71772	Sterimol/B2: 2.75789	Sterimol/B3: 3.67457
Sterimol/B4: 5.54177	Sterimol/L: 17.4526

Surface and Volume Properties
Accessible surface: 540.616	Positive charged surface: 322.622	Negative charged surface: 217.994	Volume: 272
Hydrophobic surface: 455.274	Hydrophilic surface: 85.342

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