MMsINC Database Search


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

MMsINC code: MMs03175276

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=[N+]([O-])\C=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H10N2O2/c1-12-8-9(6-7-13(14)15)10-4-2-3-5-11(10)12/h2-8H,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9211 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.57563	SlogP: 2.7849	Reactive groups: 1

Topological Properties
Globularity: 0.0805026	Sterimol/B1: 2.0673	Sterimol/B2: 2.64373	Sterimol/B3: 3.54424
Sterimol/B4: 7.41856	Sterimol/L: 11.8531

Surface and Volume Properties
Accessible surface: 394.305	Positive charged surface: 225.639	Negative charged surface: 164.35	Volume: 189.625
Hydrophobic surface: 318.354	Hydrophilic surface: 75.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.