MMsINC Database Search


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MMsINC code: MMs02419724

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

OC1c2[nH]c3c(c2CN(C1)C)cccc3

InChI:

InChI=1/C12H14N2O/c1-14-6-9-8-4-2-3-5-10(8)13-12(9)11(15)7-14/h2-5,11,13,15H,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9185 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.61901	SlogP: 2.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0438201	Sterimol/B1: 2.53786	Sterimol/B2: 2.72048	Sterimol/B3: 3.28005
Sterimol/B4: 5.55223	Sterimol/L: 12.6122

Surface and Volume Properties
Accessible surface: 410.682	Positive charged surface: 291.581	Negative charged surface: 113.155	Volume: 201.625
Hydrophobic surface: 329.238	Hydrophilic surface: 81.444

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

MMs02419725
NCID-ZINC04963091