MMsINC Database Search


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MMsINC code: MMs02992244

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

O=Cc1cc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13NO/c20-13-14-11-17(15-7-3-1-4-8-15)19-18(12-14)16-9-5-2-6-10-16/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3731 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -4.92321	SlogP: 4.2281	Reactive groups: 1

Topological Properties
Globularity: 3.94054e-07	Sterimol/B1: 2.09724	Sterimol/B2: 2.10202	Sterimol/B3: 3.2525
Sterimol/B4: 8.1329	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 498.761	Positive charged surface: 245.913	Negative charged surface: 241.776	Volume: 262.625
Hydrophobic surface: 418.084	Hydrophilic surface: 80.677

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.