MMsINC Database Search


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

MMsINC code: MMs00630445

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)/C(=N\N)/CCC3

InChI:

InChI=1/C13H15N3O/c1-17-8-5-6-11-10(7-8)9-3-2-4-12(16-14)13(9)15-11/h5-7,15H,2-4,14H2,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0916 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.63124	SlogP: 2.17557	Reactive groups: 0

Topological Properties
Globularity: 0.0203755	Sterimol/B1: 2.9434	Sterimol/B2: 2.94358	Sterimol/B3: 3.86538
Sterimol/B4: 4.71808	Sterimol/L: 14.7748

Surface and Volume Properties
Accessible surface: 451.011	Positive charged surface: 317.782	Negative charged surface: 126.571	Volume: 224.5
Hydrophobic surface: 324.938	Hydrophilic surface: 126.073

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.