MMsINC Database Search


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MMsINC code: MMs03950319

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/O)/N

InChI:

InChI=1/C8H10N2O3/c1-13-7-4-5(8(9)10-12)2-3-6(7)11/h2-4,11-12H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9734 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.14065	SlogP: 0.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0606508	Sterimol/B1: 2.37761	Sterimol/B2: 2.94122	Sterimol/B3: 3.11751
Sterimol/B4: 6.57103	Sterimol/L: 10.684

Surface and Volume Properties
Accessible surface: 367.939	Positive charged surface: 261.483	Negative charged surface: 106.456	Volume: 164.375
Hydrophobic surface: 177.548	Hydrophilic surface: 190.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.