MMsINC Database Search


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MMsINC code: MMs02218196

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O=[N+]([O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2236 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.47052	SlogP: 1.98707	Reactive groups: 1

Topological Properties
Globularity: 0.0564116	Sterimol/B1: 2.5368	Sterimol/B2: 2.69049	Sterimol/B3: 2.94293
Sterimol/B4: 6.1704	Sterimol/L: 12.2498

Surface and Volume Properties
Accessible surface: 386.48	Positive charged surface: 193.203	Negative charged surface: 188.557	Volume: 177.5
Hydrophobic surface: 253.666	Hydrophilic surface: 132.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.