MMsINC Database Search


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MMsINC code: MMs03365158

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O(C)c1cc2c([nH]cc2C(CN)C)cc1

InChI:

InChI=1/C12H16N2O/c1-8(6-13)11-7-14-12-4-3-9(15-2)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4352 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.65332	SlogP: 2.2387	Reactive groups: 0

Topological Properties
Globularity: 0.0781135	Sterimol/B1: 2.35007	Sterimol/B2: 3.63581	Sterimol/B3: 4.88452
Sterimol/B4: 5.08141	Sterimol/L: 12.8162

Surface and Volume Properties
Accessible surface: 430.814	Positive charged surface: 310.282	Negative charged surface: 116.613	Volume: 212.5
Hydrophobic surface: 300.347	Hydrophilic surface: 130.467

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

MMs03365159
PUBCHEM-ZINC05735105