MMsINC Database Search


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

MMsINC code: MMs00081342

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1NC(=NC(=C1)C)NCCc1ccccc1

InChI:

InChI=1/C13H15N3O/c1-10-9-12(17)16-13(15-10)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.831063 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.64335	SlogP: 1.20827	Reactive groups: 0

Topological Properties
Globularity: 0.0717073	Sterimol/B1: 1.969	Sterimol/B2: 3.61648	Sterimol/B3: 3.6196
Sterimol/B4: 6.48126	Sterimol/L: 14.5902

Surface and Volume Properties
Accessible surface: 478.878	Positive charged surface: 302.908	Negative charged surface: 175.971	Volume: 229.75
Hydrophobic surface: 366.19	Hydrophilic surface: 112.688

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.