MMsINC Database Search


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

MMsINC code: MMs00336469

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

Oc1n[nH]c(C)c1C(c1c([nH]nc1O)C)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H21N5O2/c1-4-24-9-13(12-7-5-6-8-14(12)24)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-9,17H,4H2,1-3H3,(H2,20,22,25)(H2,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8148 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -2.73887	SlogP: 3.58204	Reactive groups: 0

Topological Properties
Globularity: 0.232666	Sterimol/B1: 2.49209	Sterimol/B2: 4.15974	Sterimol/B3: 4.74887
Sterimol/B4: 7.75178	Sterimol/L: 12.5467

Surface and Volume Properties
Accessible surface: 559.133	Positive charged surface: 352.285	Negative charged surface: 204.418	Volume: 333.375
Hydrophobic surface: 338.735	Hydrophilic surface: 220.398

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00336470
ASINEX-ZINC04450967