MMsINC Database Search


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MMsINC code: MMs02181198

Type: Neutral
Formula: C₁₀H₈N₂

SMILES:

[nH]1c2c(cccc2)c(C)c1C#N

InChI:

InChI=1/C10H8N2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6434 kcal/mol

Physical Properties
Molecular Weight: 156.188 g/mol	logS: -2.3391	SlogP: 2.348	Reactive groups: 0

Topological Properties
Globularity: 0.0152169	Sterimol/B1: 2.10227	Sterimol/B2: 2.31439	Sterimol/B3: 2.5119
Sterimol/B4: 5.62104	Sterimol/L: 11.4598

Surface and Volume Properties
Accessible surface: 350.284	Positive charged surface: 181.482	Negative charged surface: 163.401	Volume: 160.5
Hydrophobic surface: 251.904	Hydrophilic surface: 98.38

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.