MMsINC Database Search


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MMsINC code: MMs02819236

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O1CCOC1(C)c1nc2c(cc1C#N)cccc2

InChI:

InChI=1/C14H12N2O2/c1-14(17-6-7-18-14)13-11(9-15)8-10-4-2-3-5-12(10)16-13/h2-5,8H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6012 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.26812	SlogP: 2.63748	Reactive groups: 0

Topological Properties
Globularity: 0.10177	Sterimol/B1: 2.3584	Sterimol/B2: 4.66276	Sterimol/B3: 4.91262
Sterimol/B4: 5.27937	Sterimol/L: 12.8143

Surface and Volume Properties
Accessible surface: 451.574	Positive charged surface: 280.989	Negative charged surface: 165.755	Volume: 228.5
Hydrophobic surface: 347.316	Hydrophilic surface: 104.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.