MMsINC Database Search


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MMsINC code: MMs03852377

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=Cc1cc(ccc1)-c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H11NO/c18-11-12-3-1-4-13(9-12)14-6-7-16-15(10-14)5-2-8-17-16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4865 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.40591	SlogP: 3.7143	Reactive groups: 1

Topological Properties
Globularity: 4.13822e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10447	Sterimol/B3: 2.53626
Sterimol/B4: 6.49549	Sterimol/L: 15.1692

Surface and Volume Properties
Accessible surface: 448.318	Positive charged surface: 238.177	Negative charged surface: 193.533	Volume: 231.375
Hydrophobic surface: 367.331	Hydrophilic surface: 80.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.