MMsINC Database Search


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MMsINC code: MMs00847016

Type: Neutral
Formula: C₁₆H₉NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)C#C

InChI:

InChI=1/C16H9NO2/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(17)19/h1,3-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.082 kcal/mol

Physical Properties
Molecular Weight: 247.253 g/mol	logS: -4.6508	SlogP: 2.46851	Reactive groups: 0

Topological Properties
Globularity: 9.03912e-07	Sterimol/B1: 2.09457	Sterimol/B2: 2.10611	Sterimol/B3: 2.29531
Sterimol/B4: 6.87881	Sterimol/L: 14.5733

Surface and Volume Properties
Accessible surface: 465.176	Positive charged surface: 204.873	Negative charged surface: 260.303	Volume: 235.375
Hydrophobic surface: 395.122	Hydrophilic surface: 70.054

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.