MMsINC Database Search


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

MMsINC code: MMs03451802

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CC(O)CNc1ncccc1)c1ccccc1N

InChI:

InChI=1/C14H17N3O2/c15-12-5-1-2-6-13(12)19-10-11(18)9-17-14-7-3-4-8-16-14/h1-8,11,18H,9-10,15H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7518 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -1.59752	SlogP: 1.5156	Reactive groups: 0

Topological Properties
Globularity: 0.0158084	Sterimol/B1: 2.24844	Sterimol/B2: 3.24401	Sterimol/B3: 3.46446
Sterimol/B4: 5.42641	Sterimol/L: 17.1683

Surface and Volume Properties
Accessible surface: 521.829	Positive charged surface: 352.109	Negative charged surface: 169.719	Volume: 253.75
Hydrophobic surface: 376.924	Hydrophilic surface: 144.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.