MMsINC Database Search


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MMsINC code: MMs00021041

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

O(C)c1cc(ccc1O)C(=O)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9975 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.30536	SlogP: 0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0157131	Sterimol/B1: 1.969	Sterimol/B2: 2.33456	Sterimol/B3: 2.41094
Sterimol/B4: 6.66946	Sterimol/L: 11.8014

Surface and Volume Properties
Accessible surface: 375.156	Positive charged surface: 256.137	Negative charged surface: 119.019	Volume: 165.5
Hydrophobic surface: 190.318	Hydrophilic surface: 184.838

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.