MMsINC Database Search


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MMsINC code: MMs02818956

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

OC(C([N+](=O)[O-])C)c1ncccc1

InChI:

InChI=1/C8H10N2O3/c1-6(10(12)13)8(11)7-4-2-3-5-9-7/h2-6,8,11H,1H3/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3736 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.1386	SlogP: 0.8757	Reactive groups: 1

Topological Properties
Globularity: 0.155522	Sterimol/B1: 2.15732	Sterimol/B2: 3.60061	Sterimol/B3: 3.94428
Sterimol/B4: 4.87217	Sterimol/L: 11.2785

Surface and Volume Properties
Accessible surface: 353.557	Positive charged surface: 190.624	Negative charged surface: 162.934	Volume: 164.25
Hydrophobic surface: 224.522	Hydrophilic surface: 129.035

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.