MMsINC Database Search


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MMsINC code: MMs03917544

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)=60.3196 kcal/mol

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

Topological Properties
Globularity: 0.0912351	Sterimol/B1: 2.76257	Sterimol/B2: 2.88923	Sterimol/B3: 2.94851
Sterimol/B4: 6.1791	Sterimol/L: 10.6184

Surface and Volume Properties
Accessible surface: 362.372	Positive charged surface: 260.32	Negative charged surface: 102.053	Volume: 168.125
Hydrophobic surface: 185.618	Hydrophilic surface: 176.754

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.