MMsINC Database Search


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MMsINC code: MMs00317647

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(N)C1NCc2c(C1)cccc2

InChI:

InChI=1/C10H12N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2,(H2,11,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5405 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.58781	SlogP: 0.45257	Reactive groups: 0

Topological Properties
Globularity: 0.0735359	Sterimol/B1: 2.72523	Sterimol/B2: 2.78016	Sterimol/B3: 2.89621
Sterimol/B4: 5.60025	Sterimol/L: 12.0228

Surface and Volume Properties
Accessible surface: 373.619	Positive charged surface: 239.752	Negative charged surface: 133.867	Volume: 174
Hydrophobic surface: 237.918	Hydrophilic surface: 135.701

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.