MMsINC Database Search


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MMsINC code: MMs03255786

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1ncccc1C)\C=C\c1ccccc1

InChI:

InChI=1/C15H14N2O/c1-12-6-5-11-16-15(12)17-14(18)10-9-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1035 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.07428	SlogP: 3.04192	Reactive groups: 0

Topological Properties
Globularity: 0.00291717	Sterimol/B1: 1.9895	Sterimol/B2: 2.10498	Sterimol/B3: 2.51212
Sterimol/B4: 6.74247	Sterimol/L: 16.2501

Surface and Volume Properties
Accessible surface: 489.267	Positive charged surface: 283.285	Negative charged surface: 205.982	Volume: 243
Hydrophobic surface: 435.785	Hydrophilic surface: 53.482

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.