MMsINC Database Search


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

MMsINC code: MMs00595137

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)CCC

InChI:

InChI=1/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5986 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.50688	SlogP: 2.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0566857	Sterimol/B1: 2.52808	Sterimol/B2: 3.0852	Sterimol/B3: 4.1693
Sterimol/B4: 4.46142	Sterimol/L: 16.183

Surface and Volume Properties
Accessible surface: 465.313	Positive charged surface: 310.647	Negative charged surface: 154.666	Volume: 218.625
Hydrophobic surface: 341.828	Hydrophilic surface: 123.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.