MMsINC Database Search


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MMsINC code: MMs03207914

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

N(=C(/N)\c1ccccc1)/C

InChI:

InChI=1/C8H10N2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2377 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -1.73177	SlogP: 1.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0124132	Sterimol/B1: 2.37457	Sterimol/B2: 2.37536	Sterimol/B3: 3.15312
Sterimol/B4: 4.33254	Sterimol/L: 10.9775

Surface and Volume Properties
Accessible surface: 329.509	Positive charged surface: 223.486	Negative charged surface: 106.023	Volume: 145.5
Hydrophobic surface: 269.843	Hydrophilic surface: 59.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.