MMsINC Database Search


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

MMsINC code: MMs01623406

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

Oc1cc(O)c(cc1CC)/C(=N/O)/Cc1ncccc1

InChI:

InChI=1/C15H16N2O3/c1-2-10-7-12(15(19)9-14(10)18)13(17-20)8-11-5-3-4-6-16-11/h3-7,9,18-20H,2,8H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8056 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.18095	SlogP: 2.47614	Reactive groups: 0

Topological Properties
Globularity: 0.0800238	Sterimol/B1: 2.1397	Sterimol/B2: 2.74192	Sterimol/B3: 5.64576
Sterimol/B4: 6.15069	Sterimol/L: 14.8372

Surface and Volume Properties
Accessible surface: 515.031	Positive charged surface: 351.118	Negative charged surface: 163.913	Volume: 261.375
Hydrophobic surface: 351.217	Hydrophilic surface: 163.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.