MMsINC Database Search


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MMsINC code: MMs03218091

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

ONc1ncc(cc1)-c1ccccc1

InChI:

InChI=1/C11H10N2O/c14-13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8,14H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9055 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.38865	SlogP: 2.5497	Reactive groups: 0

Topological Properties
Globularity: 5.71728e-07	Sterimol/B1: 2.0996	Sterimol/B2: 2.10121	Sterimol/B3: 3.61177
Sterimol/B4: 3.78566	Sterimol/L: 13.8962

Surface and Volume Properties
Accessible surface: 389.449	Positive charged surface: 212.49	Negative charged surface: 165.888	Volume: 184.125
Hydrophobic surface: 281.262	Hydrophilic surface: 108.187

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

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Ions/Tautomers related molecules: no related molecules available.