MMsINC Database Search


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MMsINC code: MMs00096406

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OCc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C11H14N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h3-6,14H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1098 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.83041	SlogP: 2.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0728213	Sterimol/B1: 2.34679	Sterimol/B2: 2.4585	Sterimol/B3: 3.0346
Sterimol/B4: 6.90976	Sterimol/L: 11.7914

Surface and Volume Properties
Accessible surface: 406.296	Positive charged surface: 272.401	Negative charged surface: 133.895	Volume: 194.75
Hydrophobic surface: 300.432	Hydrophilic surface: 105.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.