MMsINC Database Search


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

MMsINC code: MMs02630847

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(C(O)(C)c1ccncc1)(C)c1ccncc1

InChI:

InChI=1/C14H16N2O2/c1-13(17,11-3-7-15-8-4-11)14(2,18)12-5-9-16-10-6-12/h3-10,17-18H,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.239 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -0.8594	SlogP: 2.2148	Reactive groups: 0

Topological Properties
Globularity: 0.161919	Sterimol/B1: 2.40885	Sterimol/B2: 2.42781	Sterimol/B3: 4.83084
Sterimol/B4: 5.37175	Sterimol/L: 12.8216

Surface and Volume Properties
Accessible surface: 433.523	Positive charged surface: 311.529	Negative charged surface: 121.995	Volume: 239.25
Hydrophobic surface: 328.869	Hydrophilic surface: 104.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.