MMsINC Database Search


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MMsINC code: MMs03562778

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C9H12N2O3/c1-14-8-4-6(2-3-7(8)12)5-9(10)11-13/h2-4,12-13H,5H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9848 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.20212	SlogP: 0.68967	Reactive groups: 0

Topological Properties
Globularity: 0.182359	Sterimol/B1: 2.13564	Sterimol/B2: 3.30729	Sterimol/B3: 4.41837
Sterimol/B4: 7.13097	Sterimol/L: 11.1826

Surface and Volume Properties
Accessible surface: 411.071	Positive charged surface: 308.276	Negative charged surface: 102.795	Volume: 181.5
Hydrophobic surface: 221.202	Hydrophilic surface: 189.869

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.