MMsINC Database Search


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MMsINC code: MMs02360186

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O=Cc1nccc2c1[nH]c1c2cccc1

InChI:

InChI=1/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8289 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.42235	SlogP: 2.5286	Reactive groups: 1

Topological Properties
Globularity: 1.08129e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09841	Sterimol/B3: 3.73185
Sterimol/B4: 4.82098	Sterimol/L: 12.1656

Surface and Volume Properties
Accessible surface: 388.636	Positive charged surface: 215.834	Negative charged surface: 161.946	Volume: 186
Hydrophobic surface: 284.885	Hydrophilic surface: 103.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.