MMsINC Database Search


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MMsINC code: MMs02234120

Type: Neutral
Formula: C₇H₁₀N₂O₂

SMILES:

ONc1cc([n+]([O-])c(c1)C)C

InChI:

InChI=1/C7H10N2O2/c1-5-3-7(8-10)4-6(2)9(5)11/h3-4,8,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1084 kcal/mol

Physical Properties
Molecular Weight: 154.169 g/mol	logS: -0.61108	SlogP: 0.73794	Reactive groups: 0

Topological Properties
Globularity: 0.0341718	Sterimol/B1: 2.41372	Sterimol/B2: 2.51208	Sterimol/B3: 2.51303
Sterimol/B4: 6.53478	Sterimol/L: 10.4558

Surface and Volume Properties
Accessible surface: 339.758	Positive charged surface: 199.213	Negative charged surface: 140.544	Volume: 146.625
Hydrophobic surface: 228.916	Hydrophilic surface: 110.842

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.