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MMsINC code: MMs01898766

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(\C=C\Nc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O/c1-12-5-7-13(8-6-12)14(18)9-11-17-15-4-2-3-10-16-15/h2-11H,1H3,(H,16,17)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4037 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.0802	SlogP: 3.19852	Reactive groups: 1

Topological Properties
Globularity: 0.00246015	Sterimol/B1: 2.10251	Sterimol/B2: 2.51211	Sterimol/B3: 3.17522
Sterimol/B4: 4.52743	Sterimol/L: 17.4246

Surface and Volume Properties
Accessible surface: 495.403	Positive charged surface: 274.942	Negative charged surface: 220.461	Volume: 241.75
Hydrophobic surface: 414.193	Hydrophilic surface: 81.21

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

MMs01898767
IBS-ZINC04820231