MMsINC Database Search


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MMsINC code: MMs02433887

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

ON\C(=N/c1ccccc1C)\c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-11-7-5-6-10-13(11)15-14(16-17)12-8-3-2-4-9-12/h2-10,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3655 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.51949	SlogP: 3.05212	Reactive groups: 0

Topological Properties
Globularity: 0.13801	Sterimol/B1: 2.32115	Sterimol/B2: 2.38771	Sterimol/B3: 4.86643
Sterimol/B4: 5.54567	Sterimol/L: 14.2026

Surface and Volume Properties
Accessible surface: 448.822	Positive charged surface: 272	Negative charged surface: 176.821	Volume: 229.5
Hydrophobic surface: 393.15	Hydrophilic surface: 55.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.