MMsINC Database Search


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MMsINC code: MMs00054567

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

On1[n+]([O-])c(cc1-c1ccccc1)C

InChI:

InChI=1/C10H10N2O2/c1-8-7-10(12(14)11(8)13)9-5-3-2-4-6-9/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6716 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.47724	SlogP: 1.33422	Reactive groups: 0

Topological Properties
Globularity: 0.0112892	Sterimol/B1: 2.1378	Sterimol/B2: 2.50302	Sterimol/B3: 3.11013
Sterimol/B4: 5.31371	Sterimol/L: 12.5207

Surface and Volume Properties
Accessible surface: 389.415	Positive charged surface: 190.107	Negative charged surface: 199.308	Volume: 179.375
Hydrophobic surface: 286.408	Hydrophilic surface: 103.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.