MMsINC Database Search


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MMsINC code: MMs02480600

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C/c1ccccc1)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9116 kcal/mol

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

Topological Properties
Globularity: 0.0613953	Sterimol/B1: 3.0886	Sterimol/B2: 3.10083	Sterimol/B3: 3.41926
Sterimol/B4: 5.74328	Sterimol/L: 13.8046

Surface and Volume Properties
Accessible surface: 443.136	Positive charged surface: 258.145	Negative charged surface: 184.99	Volume: 228.5
Hydrophobic surface: 388.346	Hydrophilic surface: 54.79

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.