MMsINC Database Search


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

MMsINC code: MMs02711086

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(N1CCCc2c1cccc2)CCC(=O)NN

InChI:

InChI=1/C13H17N3O2/c14-15-12(17)7-8-13(18)16-9-3-5-10-4-1-2-6-11(10)16/h1-2,4,6H,3,5,7-9,14H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3655 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.88895	SlogP: 0.73587	Reactive groups: 0

Topological Properties
Globularity: 0.0241459	Sterimol/B1: 2.84629	Sterimol/B2: 3.06374	Sterimol/B3: 3.23642
Sterimol/B4: 6.75688	Sterimol/L: 15.4148

Surface and Volume Properties
Accessible surface: 478.487	Positive charged surface: 328.457	Negative charged surface: 150.03	Volume: 238.5
Hydrophobic surface: 323.061	Hydrophilic surface: 155.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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.