MMsINC Database Search


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

MMsINC code: MMs02218721

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)NC(N(Cc2ccccc2)C)=C1

InChI:

InChI=1/C13H15N3O2/c1-15(9-10-6-4-3-5-7-10)11-8-12(17)16(2)13(18)14-11/h3-8H,9H2,1-2H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2315 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.32761	SlogP: 1.4078	Reactive groups: 0

Topological Properties
Globularity: 0.104569	Sterimol/B1: 2.89122	Sterimol/B2: 3.6575	Sterimol/B3: 3.96585
Sterimol/B4: 6.14037	Sterimol/L: 13.3929

Surface and Volume Properties
Accessible surface: 457.194	Positive charged surface: 302.628	Negative charged surface: 154.566	Volume: 235.25
Hydrophobic surface: 349.34	Hydrophilic surface: 107.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.