MMsINC Database Search


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

MMsINC code: MMs02129388

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(\C=C(\O)/c1ncccc1)c1ncccc1

InChI:

InChI=1/C13H10N2O2/c16-12(10-5-1-3-7-14-10)9-13(17)11-6-2-4-8-15-11/h1-9,16H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4967 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -1.42715	SlogP: 2.2584	Reactive groups: 1

Topological Properties
Globularity: 0.000592048	Sterimol/B1: 2.097	Sterimol/B2: 2.33833	Sterimol/B3: 3.88357
Sterimol/B4: 4.57906	Sterimol/L: 14.6092

Surface and Volume Properties
Accessible surface: 448.391	Positive charged surface: 278.364	Negative charged surface: 170.027	Volume: 213.75
Hydrophobic surface: 361.592	Hydrophilic surface: 86.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02129390
MAYBRIDGE-ZINC00084422