MMsINC Database Search


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

MMsINC code: MMs00760790

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NC1CCCCC1)C#N

InChI:

InChI=1/C13H15N3O2/c14-9-10-6-7-12(13(8-10)16(17)18)15-11-4-2-1-3-5-11/h6-8,11,15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1096 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.79364	SlogP: 3.21108	Reactive groups: 0

Topological Properties
Globularity: 0.0858432	Sterimol/B1: 2.54155	Sterimol/B2: 2.89862	Sterimol/B3: 3.77251
Sterimol/B4: 6.74573	Sterimol/L: 14.3949

Surface and Volume Properties
Accessible surface: 457.589	Positive charged surface: 259.556	Negative charged surface: 198.033	Volume: 231.375
Hydrophobic surface: 298.488	Hydrophilic surface: 159.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.