MMsINC Database Search


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

MMsINC code: MMs02696712

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccc(Nc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C15H15N3O/c1-18-14-6-4-3-5-13(14)17-15(18)16-11-7-9-12(19-2)10-8-11/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2206 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.97103	SlogP: 3.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0232392	Sterimol/B1: 2.21798	Sterimol/B2: 2.5612	Sterimol/B3: 3.18
Sterimol/B4: 7.57829	Sterimol/L: 15.4228

Surface and Volume Properties
Accessible surface: 491.294	Positive charged surface: 337.41	Negative charged surface: 153.884	Volume: 253.125
Hydrophobic surface: 447.448	Hydrophilic surface: 43.846

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.