MMsINC Database Search


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MMsINC code: MMs00080833

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

N#CC(=C(C)c1ccccc1)C#N

InChI:

InChI=1/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3099 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -2.95899	SlogP: 2.50727	Reactive groups: 0

Topological Properties
Globularity: 0.148782	Sterimol/B1: 2.23381	Sterimol/B2: 2.27371	Sterimol/B3: 4.0755
Sterimol/B4: 6.22049	Sterimol/L: 12.0494

Surface and Volume Properties
Accessible surface: 377.988	Positive charged surface: 189.155	Negative charged surface: 188.832	Volume: 177.375
Hydrophobic surface: 244.287	Hydrophilic surface: 133.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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.