MMsINC Database Search


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MMsINC code: MMs02427130

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1Nc2c(cccc2)C(C1)c1ccccc1

InChI:

InChI=1/C15H13NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-9,13H,10H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5515 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.29522	SlogP: 3.1607	Reactive groups: 0

Topological Properties
Globularity: 0.28998	Sterimol/B1: 2.67798	Sterimol/B2: 3.97936	Sterimol/B3: 5.36156
Sterimol/B4: 5.61988	Sterimol/L: 11.6781

Surface and Volume Properties
Accessible surface: 426.954	Positive charged surface: 234.82	Negative charged surface: 192.134	Volume: 222.625
Hydrophobic surface: 365.267	Hydrophilic surface: 61.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.