MMsINC Database Search


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

MMsINC code: MMs00335551

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NCC)-c1ccccc1

InChI:

InChI=1/C14H17N3O2/c1-2-15-12(18)9-6-10-13-16-14(17-19-13)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4955 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.80223	SlogP: 2.19537	Reactive groups: 0

Topological Properties
Globularity: 0.0363937	Sterimol/B1: 3.069	Sterimol/B2: 3.22849	Sterimol/B3: 3.62413
Sterimol/B4: 4.82325	Sterimol/L: 18.6467

Surface and Volume Properties
Accessible surface: 536.102	Positive charged surface: 350.192	Negative charged surface: 185.91	Volume: 256.125
Hydrophobic surface: 417.238	Hydrophilic surface: 118.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.