MMsINC Database Search


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MMsINC code: MMs02143264

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1Nc2c(cccc2)C1Cc1ccccc1

InChI:

InChI=1/C15H13NO/c17-15-13(10-11-6-2-1-3-7-11)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)=54.4206 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.47477	SlogP: 2.96497	Reactive groups: 0

Topological Properties
Globularity: 0.0419442	Sterimol/B1: 2.75261	Sterimol/B2: 3.20094	Sterimol/B3: 3.90826
Sterimol/B4: 4.17601	Sterimol/L: 14.2646

Surface and Volume Properties
Accessible surface: 437.466	Positive charged surface: 251.284	Negative charged surface: 186.182	Volume: 225.75
Hydrophobic surface: 378.75	Hydrophilic surface: 58.716

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.