MMsINC Database Search


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MMsINC code: MMs02657320

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1nc(C)c(cc1C)C

InChI:

InChI=1/C8H10N2O2/c1-5-4-6(2)8(10(11)12)9-7(5)3/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7274 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.86256	SlogP: 1.91506	Reactive groups: 0

Topological Properties
Globularity: 0.0415568	Sterimol/B1: 2.43635	Sterimol/B2: 2.49786	Sterimol/B3: 2.51363
Sterimol/B4: 6.14755	Sterimol/L: 9.94966

Surface and Volume Properties
Accessible surface: 348.512	Positive charged surface: 181.181	Negative charged surface: 167.331	Volume: 156.75
Hydrophobic surface: 254.676	Hydrophilic surface: 93.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.