MMsINC Database Search


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MMsINC code: MMs00790823

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

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

InChI:

InChI=1/C14H14N2O/c15-14(16-17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.284 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.15615	SlogP: 2.5649	Reactive groups: 0

Topological Properties
Globularity: 0.242768	Sterimol/B1: 3.39933	Sterimol/B2: 3.79114	Sterimol/B3: 4.06844
Sterimol/B4: 6.57496	Sterimol/L: 12.0049

Surface and Volume Properties
Accessible surface: 439.661	Positive charged surface: 267.179	Negative charged surface: 172.482	Volume: 228.25
Hydrophobic surface: 328.975	Hydrophilic surface: 110.686

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.