MMsINC Database Search


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MMsINC code: MMs00448587

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1CCc1ccccc1)cccc2

InChI:

InChI=1/C15H13NO/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3981 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.71111	SlogP: 3.61294	Reactive groups: 0

Topological Properties
Globularity: 0.0186078	Sterimol/B1: 2.71682	Sterimol/B2: 2.72773	Sterimol/B3: 3.95571
Sterimol/B4: 3.95803	Sterimol/L: 15.8023

Surface and Volume Properties
Accessible surface: 468.936	Positive charged surface: 270.013	Negative charged surface: 198.923	Volume: 227
Hydrophobic surface: 427.716	Hydrophilic surface: 41.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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.