MMsINC Database Search


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MMsINC code: MMs02510265

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

OC(C1c2c(NC1)cccc2)c1ncccc1

InChI:

InChI=1/C14H14N2O/c17-14(13-7-3-4-8-15-13)11-9-16-12-6-2-1-5-10(11)12/h1-8,11,14,16-17H,9H2/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3854 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -1.69991	SlogP: 2.4198	Reactive groups: 0

Topological Properties
Globularity: 0.0459819	Sterimol/B1: 2.43572	Sterimol/B2: 2.82615	Sterimol/B3: 3.7895
Sterimol/B4: 5.78597	Sterimol/L: 14.2041

Surface and Volume Properties
Accessible surface: 443.792	Positive charged surface: 289.247	Negative charged surface: 154.546	Volume: 224.625
Hydrophobic surface: 372.933	Hydrophilic surface: 70.859

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

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.