MMsINC Database Search


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MMsINC code: MMs02326543

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C10H14N2O3/c1-7-10(15)9(5-11-2-3-13)8(6-14)4-12-7/h4-5,13-15H,2-3,6H2,1H3/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2549 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: 0.25246	SlogP: 0.26552	Reactive groups: 0

Topological Properties
Globularity: 0.0626388	Sterimol/B1: 1.9995	Sterimol/B2: 2.82456	Sterimol/B3: 3.17943
Sterimol/B4: 8.59091	Sterimol/L: 11.7283

Surface and Volume Properties
Accessible surface: 433.713	Positive charged surface: 354.561	Negative charged surface: 79.1521	Volume: 202.5
Hydrophobic surface: 278.289	Hydrophilic surface: 155.424

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.