MMsINC Database Search


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MMsINC code: MMs02129552

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

Oc1c(\C=N\O)c(cnc1C)CO

InChI:

InChI=1/C8H10N2O3/c1-5-8(12)7(3-10-13)6(4-11)2-9-5/h2-3,11-13H,4H2,1H3/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1759 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: 0.32947	SlogP: 0.66242	Reactive groups: 0

Topological Properties
Globularity: 0.0326782	Sterimol/B1: 2.46195	Sterimol/B2: 2.51728	Sterimol/B3: 3.44663
Sterimol/B4: 7.08711	Sterimol/L: 10.4536

Surface and Volume Properties
Accessible surface: 370.908	Positive charged surface: 273.602	Negative charged surface: 97.3055	Volume: 165.375
Hydrophobic surface: 185.964	Hydrophilic surface: 184.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.