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MMsINC code: MMs03266602

Type: Tautomer
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)=43.1123 kcal/mol

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

Topological Properties
Globularity: 0.0138895	Sterimol/B1: 2.41998	Sterimol/B2: 2.4463	Sterimol/B3: 2.49508
Sterimol/B4: 5.96665	Sterimol/L: 13.6995

Surface and Volume Properties
Accessible surface: 395.929	Positive charged surface: 240.091	Negative charged surface: 150.363	Volume: 188.125
Hydrophobic surface: 261.356	Hydrophilic surface: 134.573

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

search links for this molecule:

Parent related molecule:

MMs03266601
PUBCHEM-ZINC05425588