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MMsINC code: MMs02274927

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C(=O)CCc1cccnc1\C=N\O)C

InChI:

InChI=1/C10H12N2O3/c1-15-10(13)5-4-8-3-2-6-11-9(8)7-12-14/h2-3,6-7,14H,4-5H2,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5895 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -0.42611	SlogP: 0.99527	Reactive groups: 1

Topological Properties
Globularity: 0.054493	Sterimol/B1: 2.3215	Sterimol/B2: 3.32782	Sterimol/B3: 4.40961
Sterimol/B4: 6.21048	Sterimol/L: 13.3982

Surface and Volume Properties
Accessible surface: 432.066	Positive charged surface: 300.865	Negative charged surface: 131.202	Volume: 197.125
Hydrophobic surface: 275.986	Hydrophilic surface: 156.08

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.