MMsINC Database Search


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

MMsINC code: MMs02626528

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)C)cccc2)CC

InChI:

InChI=1/C15H15N3O/c1-3-18-13-9-5-4-8-12(13)17(2)14-11(15(18)19)7-6-10-16-14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.698 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.73498	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.308381	Sterimol/B1: 2.34769	Sterimol/B2: 2.98948	Sterimol/B3: 4.96409
Sterimol/B4: 7.54956	Sterimol/L: 11.3734

Surface and Volume Properties
Accessible surface: 457.875	Positive charged surface: 312.148	Negative charged surface: 145.726	Volume: 249.875
Hydrophobic surface: 399.764	Hydrophilic surface: 58.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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.