MMsINC Database Search


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MMsINC code: MMs02319216

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13NO/c18-16(10-12-6-2-1-3-7-12)14-11-17-15-9-5-4-8-13(14)15/h1-9,11,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4364 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.80906	SlogP: 3.59327	Reactive groups: 0

Topological Properties
Globularity: 0.0643287	Sterimol/B1: 3.61693	Sterimol/B2: 3.62185	Sterimol/B3: 3.76765
Sterimol/B4: 5.15003	Sterimol/L: 14.9356

Surface and Volume Properties
Accessible surface: 465.479	Positive charged surface: 251.491	Negative charged surface: 208.055	Volume: 239
Hydrophobic surface: 398.781	Hydrophilic surface: 66.698

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.