MMsINC Database Search


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

MMsINC code: MMs00108758

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

Oc1ccc(cc1CNc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C15H15N3O/c1-10-6-7-14(19)11(8-10)9-16-15-17-12-4-2-3-5-13(12)18-15/h2-8,19H,9H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1161 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -4.08265	SlogP: 3.45542	Reactive groups: 0

Topological Properties
Globularity: 0.0634203	Sterimol/B1: 2.34116	Sterimol/B2: 3.56831	Sterimol/B3: 4.09362
Sterimol/B4: 6.15766	Sterimol/L: 16.1873

Surface and Volume Properties
Accessible surface: 501.761	Positive charged surface: 304.809	Negative charged surface: 196.952	Volume: 249.875
Hydrophobic surface: 385.224	Hydrophilic surface: 116.537

Pharmacophoric Properties
Hydrogen bond donors: 4	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.