MMsINC Database Search


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

MMsINC code: MMs02815621

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1c(CC)c(-c2ccc(N(C)C)cc2)c(nc1N)N

InChI:

InChI=1/C14H19N5/c1-4-11-12(13(15)18-14(16)17-11)9-5-7-10(8-6-9)19(2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1922 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.51145	SlogP: 1.93637	Reactive groups: 0

Topological Properties
Globularity: 0.115736	Sterimol/B1: 2.38327	Sterimol/B2: 2.42205	Sterimol/B3: 4.78117
Sterimol/B4: 7.56119	Sterimol/L: 14.7853

Surface and Volume Properties
Accessible surface: 503.462	Positive charged surface: 397.73	Negative charged surface: 105.177	Volume: 262.625
Hydrophobic surface: 315.538	Hydrophilic surface: 187.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.