MMsINC Database Search


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

MMsINC code: MMs00476877

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C13H13N3O/c1-17-12-7-5-11(6-8-12)10-15-16-13-4-2-3-9-14-13/h2-10H,1H3,(H,14,16)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6292 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.11041	SlogP: 2.5362	Reactive groups: 0

Topological Properties
Globularity: 0.00321268	Sterimol/B1: 2.37444	Sterimol/B2: 2.37595	Sterimol/B3: 2.80135
Sterimol/B4: 6.22025	Sterimol/L: 16.2659

Surface and Volume Properties
Accessible surface: 479.106	Positive charged surface: 332.824	Negative charged surface: 146.282	Volume: 228.625
Hydrophobic surface: 404.674	Hydrophilic surface: 74.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.