MMsINC Database Search


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

MMsINC code: MMs02315874

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1c(Nc2cc(C)c(cc2)C)c(CC)c(nc1N)N

InChI:

InChI=1/C14H19N5/c1-4-11-12(15)18-14(16)19-13(11)17-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H5,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4666 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -4.19761	SlogP: 2.56381	Reactive groups: 0

Topological Properties
Globularity: 0.0458724	Sterimol/B1: 2.40939	Sterimol/B2: 2.49039	Sterimol/B3: 3.40697
Sterimol/B4: 8.0003	Sterimol/L: 14.0636

Surface and Volume Properties
Accessible surface: 502.074	Positive charged surface: 344.444	Negative charged surface: 157.63	Volume: 260.25
Hydrophobic surface: 314.653	Hydrophilic surface: 187.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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.