MMsINC Database Search


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

MMsINC code: MMs00396328

Type: Neutral
Formula: C₂₀H₁₉N₇O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C20H19N7O/c1-2-4-17-16(3-1)18-19(22-17)23-20(26-24-18)25-21-13-14-5-7-15(8-6-14)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H2,22,23,25,26)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.707 kcal/mol

Physical Properties
Molecular Weight: 373.42 g/mol	logS: -5.5931	SlogP: 2.7887	Reactive groups: 0

Topological Properties
Globularity: 0.0076535	Sterimol/B1: 2.52934	Sterimol/B2: 2.99664	Sterimol/B3: 3.07393
Sterimol/B4: 7.27227	Sterimol/L: 21.6575

Surface and Volume Properties
Accessible surface: 656.355	Positive charged surface: 433.568	Negative charged surface: 216.943	Volume: 349.875
Hydrophobic surface: 484.553	Hydrophilic surface: 171.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.