MMsINC Database Search


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MMsINC code: MMs00024961

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

[nH]1nc(C)c(c1)-c1ccccc1

InChI:

InChI=1/C10H10N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.127 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.56069	SlogP: 2.38512	Reactive groups: 0

Topological Properties
Globularity: 0.100409	Sterimol/B1: 2.14262	Sterimol/B2: 2.14799	Sterimol/B3: 3.4746
Sterimol/B4: 5.93414	Sterimol/L: 10.8718

Surface and Volume Properties
Accessible surface: 352.832	Positive charged surface: 204.822	Negative charged surface: 148.009	Volume: 166
Hydrophobic surface: 268.558	Hydrophilic surface: 84.274

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.