MMsINC Database Search


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

MMsINC code: MMs01030264

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)C(C(=O)NCc1cccnc1)C)C

InChI:

InChI=1/C20H19N5O2/c1-13(19(26)22-11-14-6-5-9-21-10-14)25-17-8-4-3-7-15(17)16-12-23-24(2)20(27)18(16)25/h3-10,12-13H,11H2,1-2H3,(H,22,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2105 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.13303	SlogP: 2.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0653998	Sterimol/B1: 2.22726	Sterimol/B2: 5.62646	Sterimol/B3: 5.83597
Sterimol/B4: 6.61166	Sterimol/L: 16.7293

Surface and Volume Properties
Accessible surface: 616.601	Positive charged surface: 414.852	Negative charged surface: 195.87	Volume: 344.5
Hydrophobic surface: 473.725	Hydrophilic surface: 142.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.