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MMsINC code: MMs03266601

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

OCCC(=N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N2O/c12-10(5-6-14)9-7-13-11-4-2-1-3-8(9)11/h1-4,7,12-14H,5-6H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9445 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.85983	SlogP: 1.91817	Reactive groups: 1

Topological Properties
Globularity: 0.0130379	Sterimol/B1: 2.37416	Sterimol/B2: 2.37675	Sterimol/B3: 2.50147
Sterimol/B4: 5.99024	Sterimol/L: 13.6941

Surface and Volume Properties
Accessible surface: 396.445	Positive charged surface: 241.48	Negative charged surface: 149.122	Volume: 189
Hydrophobic surface: 260.173	Hydrophilic surface: 136.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03266602
PUBCHEM-ZINC05425588