MMsINC Database Search


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MMsINC code: MMs00004221

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

o1c(c(nc1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H13NO/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4993 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.98206	SlogP: 4.31702	Reactive groups: 0

Topological Properties
Globularity: 0.118802	Sterimol/B1: 3.16763	Sterimol/B2: 3.29142	Sterimol/B3: 5.29255
Sterimol/B4: 6.61962	Sterimol/L: 11.671

Surface and Volume Properties
Accessible surface: 466.715	Positive charged surface: 276.072	Negative charged surface: 190.643	Volume: 241
Hydrophobic surface: 433.348	Hydrophilic surface: 33.367

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.