MMsINC Database Search


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MMsINC code: MMs03783345

Type: Neutral
Formula: C₈H₈N₂

SMILES:

N=Cc1cc(ccc1)C=N

InChI:

InChI=1/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-6,9-10H/b9-5+,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7911 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.79862	SlogP: 1.68194	Reactive groups: 0

Topological Properties
Globularity: 1.51577e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.56518
Sterimol/B4: 5.38293	Sterimol/L: 11.5059

Surface and Volume Properties
Accessible surface: 323.274	Positive charged surface: 214.866	Negative charged surface: 108.408	Volume: 138.625
Hydrophobic surface: 177.013	Hydrophilic surface: 146.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.