MMsINC Database Search


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MMsINC code: MMs00018287

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1ccccc1\C=C\c1ccncc1

InChI:

InChI=1/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3473 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -1.2688	SlogP: 2.647	Reactive groups: 0

Topological Properties
Globularity: 4.90675e-07	Sterimol/B1: 2.09727	Sterimol/B2: 2.10359	Sterimol/B3: 2.90864
Sterimol/B4: 4.84375	Sterimol/L: 13.5207

Surface and Volume Properties
Accessible surface: 405.389	Positive charged surface: 266.119	Negative charged surface: 139.27	Volume: 190.75
Hydrophobic surface: 377.157	Hydrophilic surface: 28.232

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.