MMsINC Database Search


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

MMsINC code: MMs00060603

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

n1c2NC3(Nc2ccc1)CCCCC3

InChI:

InChI=1/C11H15N3/c1-2-6-11(7-3-1)13-9-5-4-8-12-10(9)14-11/h4-5,8,13H,1-3,6-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7421 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.70686	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.150288	Sterimol/B1: 3.57791	Sterimol/B2: 3.59845	Sterimol/B3: 3.62336
Sterimol/B4: 3.62595	Sterimol/L: 12.2942

Surface and Volume Properties
Accessible surface: 393.423	Positive charged surface: 299.111	Negative charged surface: 94.3121	Volume: 195.5
Hydrophobic surface: 335.994	Hydrophilic surface: 57.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00060604
ASINEX-ZINC00032328