MMsINC Database Search


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

MMsINC code: MMs03386597

Type: Neutral
Formula: C₁₉H₂₀N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(cc2-n1ccnc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C19H19N5/c1-13(2)16-11-17(23-10-9-20-12-23)24-19(21-16)18(14(3)22-24)15-7-5-4-6-8-15/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.481 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.19321	SlogP: 3.43292	Reactive groups: 0

Topological Properties
Globularity: 0.0845861	Sterimol/B1: 2.55166	Sterimol/B2: 3.46397	Sterimol/B3: 3.59031
Sterimol/B4: 9.01859	Sterimol/L: 14.9591

Surface and Volume Properties
Accessible surface: 589.061	Positive charged surface: 389.622	Negative charged surface: 199.439	Volume: 322.75
Hydrophobic surface: 472.677	Hydrophilic surface: 116.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.