MMsINC Database Search


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

MMsINC code: MMs00834972

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)Nc1nc(ccc1)C

InChI:

InChI=1/C13H13N3O/c1-10-6-5-9-12(14-10)16-13(17)15-11-7-3-2-4-8-11/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0205 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.61856	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0233244	Sterimol/B1: 1.97649	Sterimol/B2: 2.33617	Sterimol/B3: 3.12689
Sterimol/B4: 6.73817	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 466.929	Positive charged surface: 284.803	Negative charged surface: 182.126	Volume: 225.125
Hydrophobic surface: 391.923	Hydrophilic surface: 75.006

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.