MMsINC Database Search


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

MMsINC code: MMs00132868

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1CC)C(Cc1cccnc1)C#N

InChI:

InChI=1/C17H17N3O/c1-2-14-7-3-4-8-16(14)20-17(21)15(11-18)10-13-6-5-9-19-12-13/h3-9,12,15H,2,10H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7616 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.96774	SlogP: 2.96492	Reactive groups: 0

Topological Properties
Globularity: 0.0724343	Sterimol/B1: 2.54389	Sterimol/B2: 3.92794	Sterimol/B3: 4.34506
Sterimol/B4: 7.45697	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 533.148	Positive charged surface: 326.261	Negative charged surface: 206.887	Volume: 282.75
Hydrophobic surface: 418.989	Hydrophilic surface: 114.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.