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MMsINC code: MMs01533657

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

o1c2c(nc1C1CCCNC1)cccc2

InChI:

InChI=1/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4958 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.07562	SlogP: 2.2948	Reactive groups: 0

Topological Properties
Globularity: 0.0843746	Sterimol/B1: 3.39762	Sterimol/B2: 3.46677	Sterimol/B3: 3.77304
Sterimol/B4: 4.46472	Sterimol/L: 13.708

Surface and Volume Properties
Accessible surface: 420.935	Positive charged surface: 294.151	Negative charged surface: 126.783	Volume: 204
Hydrophobic surface: 359.385	Hydrophilic surface: 61.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01533658
ENAMINE-ZINC04205325