MMsINC Database Search


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MMsINC code: MMs02691581

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(CC)c1ccc(\N=C\c2ccncc2)cc1

InChI:

InChI=1/C14H14N2O/c1-2-17-14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-11H,2H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6131 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.42907	SlogP: 3.2309	Reactive groups: 0

Topological Properties
Globularity: 0.0198994	Sterimol/B1: 2.6219	Sterimol/B2: 2.73695	Sterimol/B3: 3.2569
Sterimol/B4: 4.62124	Sterimol/L: 16.4021

Surface and Volume Properties
Accessible surface: 482.229	Positive charged surface: 335.895	Negative charged surface: 146.334	Volume: 233.75
Hydrophobic surface: 419.681	Hydrophilic surface: 62.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.