MMsINC Database Search


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

MMsINC code: MMs03081828

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(C1CCc2[nH]cnc2C1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3293 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.75525	SlogP: 3.24834	Reactive groups: 0

Topological Properties
Globularity: 0.0625321	Sterimol/B1: 2.01886	Sterimol/B2: 3.06974	Sterimol/B3: 3.99924
Sterimol/B4: 7.29266	Sterimol/L: 15.4824

Surface and Volume Properties
Accessible surface: 512.988	Positive charged surface: 367.165	Negative charged surface: 139.983	Volume: 275.125
Hydrophobic surface: 429.876	Hydrophilic surface: 83.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.