MMsINC Database Search


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

MMsINC code: MMs01620540

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O1CCN(CC1)c1nnc(n1-c1ccccc1)/C(=C\c1cccnc1)/C#N

InChI:

InChI=1/C20H18N6O/c21-14-17(13-16-5-4-8-22-15-16)19-23-24-20(25-9-11-27-12-10-25)26(19)18-6-2-1-3-7-18/h1-8,13,15H,9-12H2/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.246 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -3.7298	SlogP: 2.56308	Reactive groups: 0

Topological Properties
Globularity: 0.060917	Sterimol/B1: 2.56295	Sterimol/B2: 3.47167	Sterimol/B3: 3.55787
Sterimol/B4: 8.05681	Sterimol/L: 16.9121

Surface and Volume Properties
Accessible surface: 586.648	Positive charged surface: 412.639	Negative charged surface: 174.009	Volume: 339.375
Hydrophobic surface: 484.647	Hydrophilic surface: 102.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.