MMsINC Database Search


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

MMsINC code: MMs03261837

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(c1ccc(cc1)C)c1ncc(cc1)\C=N\O

InChI:

InChI=1/C13H12N2O2/c1-10-2-5-12(6-3-10)17-13-7-4-11(8-14-13)9-15-16/h2-9,16H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8538 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.51596	SlogP: 2.99042	Reactive groups: 0

Topological Properties
Globularity: 0.0601428	Sterimol/B1: 3.40154	Sterimol/B2: 3.41569	Sterimol/B3: 3.56243
Sterimol/B4: 6.03755	Sterimol/L: 14.9145

Surface and Volume Properties
Accessible surface: 467.415	Positive charged surface: 299.025	Negative charged surface: 168.39	Volume: 222.125
Hydrophobic surface: 363.468	Hydrophilic surface: 103.947

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.