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ACROSORGANICS-ZINC03877523

MMsINC code: MMs00016274

Type: Tautomer
Formula: C₁₂H₁₀N₂

SMILES:

n1ccccc1\C=C/c1ncccc1

InChI:

InChI=1/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7735 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -1.42172	SlogP: 2.647	Reactive groups: 0

Topological Properties
Globularity: 0.108304	Sterimol/B1: 2.29197	Sterimol/B2: 3.93993	Sterimol/B3: 4.35298
Sterimol/B4: 4.97194	Sterimol/L: 11.1873

Surface and Volume Properties
Accessible surface: 381.009	Positive charged surface: 242.15	Negative charged surface: 138.859	Volume: 189
Hydrophobic surface: 363.562	Hydrophilic surface: 17.447

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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Parent related molecule:

MMs00016273
ACROSORGANICS-ZINC03877523