MMsINC Database Search


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MMsINC code: MMs02494912

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

N#CC1(CC1c1ccccc1)C#N

InChI:

InChI=1/C11H8N2/c12-7-11(8-13)6-10(11)9-4-2-1-3-5-9/h1-5,10H,6H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4392 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -2.03086	SlogP: 2.20747	Reactive groups: 0

Topological Properties
Globularity: 0.149486	Sterimol/B1: 3.34431	Sterimol/B2: 3.56083	Sterimol/B3: 3.99616
Sterimol/B4: 4.16057	Sterimol/L: 11.8113

Surface and Volume Properties
Accessible surface: 371.017	Positive charged surface: 174.171	Negative charged surface: 196.846	Volume: 174.375
Hydrophobic surface: 218.754	Hydrophilic surface: 152.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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.