MMsINC Database Search


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MMsINC code: MMs03299040

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

N(=N)C(C)c1ccccc1

InChI:

InChI=1/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,9H,1H3/b10-9+/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.096 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -1.83106	SlogP: 2.87407	Reactive groups: 0

Topological Properties
Globularity: 0.15106	Sterimol/B1: 2.10003	Sterimol/B2: 2.97964	Sterimol/B3: 4.14674
Sterimol/B4: 4.45275	Sterimol/L: 10.5226

Surface and Volume Properties
Accessible surface: 336.023	Positive charged surface: 191.541	Negative charged surface: 144.482	Volume: 145.875
Hydrophobic surface: 244.437	Hydrophilic surface: 91.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.