MMsINC Database Search


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MMsINC code: MMs02992202

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

OC(C(N)C(O)=O)c1cccnc1

InChI:

InChI=1/C8H10N2O3/c9-6(8(12)13)7(11)5-2-1-3-10-4-5/h1-4,6-7,11H,9H2,(H,12,13)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.586 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: 0.41504	SlogP: -0.3776	Reactive groups: 0

Topological Properties
Globularity: 0.107087	Sterimol/B1: 2.7448	Sterimol/B2: 2.80611	Sterimol/B3: 3.34317
Sterimol/B4: 4.38223	Sterimol/L: 11.8274

Surface and Volume Properties
Accessible surface: 357.511	Positive charged surface: 239.021	Negative charged surface: 118.49	Volume: 164
Hydrophobic surface: 171.522	Hydrophilic surface: 185.989

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02992203
PUBCHEM-ZINC03091357