MMsINC Database Search


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

MMsINC code: MMs03228999

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(\C=C\c1cc[n+]([O-])cc1)c1cccnc1

InChI:

InChI=1/C13H10N2O2/c16-13(12-2-1-7-14-10-12)4-3-11-5-8-15(17)9-6-11/h1-10H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0479 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -1.78052	SlogP: 1.6111	Reactive groups: 1

Topological Properties
Globularity: 4.78934e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.10353	Sterimol/B3: 3.91123
Sterimol/B4: 4.23597	Sterimol/L: 15.3338

Surface and Volume Properties
Accessible surface: 443.334	Positive charged surface: 220.272	Negative charged surface: 223.062	Volume: 218.25
Hydrophobic surface: 350.029	Hydrophilic surface: 93.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.