MMsINC Database Search


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MMsINC code: MMs03722387

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

OC(CC=C)(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H14N2O/c1-3-8-12(2,15)11-13-9-6-4-5-7-10(9)14-11/h3-7,15H,1,8H2,2H3,(H,13,14)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7654 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.42623	SlogP: 2.658	Reactive groups: 0

Topological Properties
Globularity: 0.0648996	Sterimol/B1: 2.39548	Sterimol/B2: 2.49036	Sterimol/B3: 4.29232
Sterimol/B4: 5.77075	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 426.867	Positive charged surface: 252.694	Negative charged surface: 174.173	Volume: 207.375
Hydrophobic surface: 292.029	Hydrophilic surface: 134.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.