MMsINC Database Search


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MMsINC code: MMs02818955

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

OC(C([N+](=O)[O-])C)c1cccnc1

InChI:

InChI=1/C8H10N2O3/c1-6(10(12)13)8(11)7-3-2-4-9-5-7/h2-6,8,11H,1H3/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5827 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -0.98568	SlogP: 0.8757	Reactive groups: 1

Topological Properties
Globularity: 0.144098	Sterimol/B1: 2.27071	Sterimol/B2: 2.3567	Sterimol/B3: 4.4333
Sterimol/B4: 4.82488	Sterimol/L: 11.1372

Surface and Volume Properties
Accessible surface: 355.318	Positive charged surface: 191.358	Negative charged surface: 163.96	Volume: 163
Hydrophobic surface: 212.663	Hydrophilic surface: 142.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.