MMsINC Database Search


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MMsINC code: MMs00004884

Type: Neutral
Formula: C₈H₈N₂

SMILES:

[nH]1c2c(cc1)c(N)ccc2

InChI:

InChI=1/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0314 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.39566	SlogP: 1.7501	Reactive groups: 0

Topological Properties
Globularity: 2.15028e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 2.76479
Sterimol/B4: 5.7284	Sterimol/L: 9.5847

Surface and Volume Properties
Accessible surface: 310.941	Positive charged surface: 181.397	Negative charged surface: 123.701	Volume: 134.25
Hydrophobic surface: 201.669	Hydrophilic surface: 109.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.