MMsINC Database Search


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MMsINC code: MMs02274926

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O(\N=C\c1ncccc1CO)C(=O)C

InChI:

InChI=1/C9H10N2O3/c1-7(13)14-11-5-9-8(6-12)3-2-4-10-9/h2-5,12H,6H2,1H3/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7362 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -0.58748	SlogP: 0.7373	Reactive groups: 0

Topological Properties
Globularity: 0.0126	Sterimol/B1: 2.37508	Sterimol/B2: 2.37523	Sterimol/B3: 4.31032
Sterimol/B4: 5.23033	Sterimol/L: 13.0261

Surface and Volume Properties
Accessible surface: 409.093	Positive charged surface: 272.91	Negative charged surface: 136.183	Volume: 180.625
Hydrophobic surface: 266.687	Hydrophilic surface: 142.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.