MMsINC Database Search


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

MMsINC code: MMs02314788

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccc(N)cc1)c1cc(N)ccc1

InChI:

InChI=1/C13H13N3O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4358 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.79663	SlogP: 2.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0121947	Sterimol/B1: 2.3482	Sterimol/B2: 2.50314	Sterimol/B3: 2.83497
Sterimol/B4: 5.50256	Sterimol/L: 15.241

Surface and Volume Properties
Accessible surface: 446.169	Positive charged surface: 275.976	Negative charged surface: 170.193	Volume: 222.25
Hydrophobic surface: 288.664	Hydrophilic surface: 157.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.