MMsINC Database Search


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

MMsINC code: MMs01804501

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2Nc1ccc(cc1)C)C)C)C

InChI:

InChI=1/C19H19N5/c1-11-5-7-15(8-6-11)22-16-10-14(4)21-19-17-12(2)9-13(3)20-18(17)23-24(16)19/h5-10,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.454 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.94299	SlogP: 4.37306	Reactive groups: 0

Topological Properties
Globularity: 0.0907564	Sterimol/B1: 2.33677	Sterimol/B2: 4.36156	Sterimol/B3: 4.90568
Sterimol/B4: 8.75646	Sterimol/L: 14.1438

Surface and Volume Properties
Accessible surface: 585.08	Positive charged surface: 363.303	Negative charged surface: 216.184	Volume: 319.375
Hydrophobic surface: 520.825	Hydrophilic surface: 64.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.