MMsINC Database Search


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

MMsINC code: MMs00325163

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

[nH]1c2c(nc1C1CCCNC1)cccc2

InChI:

InChI=1/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5436 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.86531	SlogP: 2.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0731132	Sterimol/B1: 2.88643	Sterimol/B2: 3.11706	Sterimol/B3: 3.76341
Sterimol/B4: 4.59189	Sterimol/L: 13.6813

Surface and Volume Properties
Accessible surface: 421.829	Positive charged surface: 293.544	Negative charged surface: 128.286	Volume: 205
Hydrophobic surface: 353.924	Hydrophilic surface: 67.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00325164
ASINEX-ZINC04315393