MMsINC Database Search


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MMsINC code: MMs03244438

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C\c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C15H13NO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H,16H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7124 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.68439	SlogP: 3.1649	Reactive groups: 1

Topological Properties
Globularity: 3.50202e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1037	Sterimol/B3: 3.18244
Sterimol/B4: 5.31012	Sterimol/L: 15.6281

Surface and Volume Properties
Accessible surface: 467.34	Positive charged surface: 242.167	Negative charged surface: 225.173	Volume: 231
Hydrophobic surface: 372.191	Hydrophilic surface: 95.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.