MMsINC Database Search


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MMsINC code: MMs03135388

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

o1cccc1\C=C\C(=O)c1ccncc1

InChI:

InChI=1/C12H9NO2/c14-12(10-5-7-13-8-6-10)4-3-11-2-1-9-15-11/h1-9H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8901 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.45694	SlogP: 2.5707	Reactive groups: 1

Topological Properties
Globularity: 4.63101e-07	Sterimol/B1: 2.09777	Sterimol/B2: 2.10275	Sterimol/B3: 4.0521
Sterimol/B4: 4.24687	Sterimol/L: 14.4633

Surface and Volume Properties
Accessible surface: 414.849	Positive charged surface: 231.844	Negative charged surface: 183.005	Volume: 194.5
Hydrophobic surface: 356.899	Hydrophilic surface: 57.95

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.