MMsINC Database Search


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MMsINC code: MMs03332276

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(C)c1ccccc1\N=C(/N)\c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-17-13-10-6-5-9-12(13)16-14(15)11-7-3-2-4-8-11/h2-10H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9006 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.60601	SlogP: 2.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0602036	Sterimol/B1: 2.34857	Sterimol/B2: 2.49045	Sterimol/B3: 3.62233
Sterimol/B4: 7.24072	Sterimol/L: 13.8965

Surface and Volume Properties
Accessible surface: 464.735	Positive charged surface: 296.706	Negative charged surface: 168.03	Volume: 230.25
Hydrophobic surface: 413.208	Hydrophilic surface: 51.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.