MMsINC Database Search


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

MMsINC code: MMs00458099

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1Nc2c(-c3n(nc(c13)C)-c1ccccc1)cccc2

InChI:

InChI=1/C17H13N3O/c1-11-15-16(20(19-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)21/h2-10H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.86 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.57185	SlogP: 3.41342	Reactive groups: 0

Topological Properties
Globularity: 0.0642902	Sterimol/B1: 2.30226	Sterimol/B2: 2.96688	Sterimol/B3: 3.2281
Sterimol/B4: 10.0169	Sterimol/L: 12.8895

Surface and Volume Properties
Accessible surface: 483.986	Positive charged surface: 269.147	Negative charged surface: 214.839	Volume: 263.375
Hydrophobic surface: 402.088	Hydrophilic surface: 81.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.