MMsINC Database Search


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

MMsINC code: MMs01015724

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccc(cc1)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H17N3O/c1-2-19-15-6-4-3-5-14(15)18-16(19)17-11-12-7-9-13(20)10-8-12/h3-10,20H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5506 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.82995	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0617929	Sterimol/B1: 2.52219	Sterimol/B2: 3.07928	Sterimol/B3: 4.18375
Sterimol/B4: 7.5578	Sterimol/L: 16.6046

Surface and Volume Properties
Accessible surface: 529.895	Positive charged surface: 333.806	Negative charged surface: 196.089	Volume: 270.625
Hydrophobic surface: 416.003	Hydrophilic surface: 113.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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.