MMsINC Database Search


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

MMsINC code: MMs01310531

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[nH]1c2c(nc1N(CC)CC)cccc2

InChI:

InChI=1/C11H15N3/c1-3-14(4-2)11-12-9-7-5-6-8-10(9)13-11/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.779 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -2.98815	SlogP: 2.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0721605	Sterimol/B1: 2.23409	Sterimol/B2: 2.36965	Sterimol/B3: 3.71553
Sterimol/B4: 6.58811	Sterimol/L: 11.4806

Surface and Volume Properties
Accessible surface: 413.608	Positive charged surface: 277.666	Negative charged surface: 135.942	Volume: 201.375
Hydrophobic surface: 320.295	Hydrophilic surface: 93.313

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.