MMsINC Database Search


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MMsINC code: MMs02178983

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

Nc1c2c(ccc1)c(ccc2)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5365 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -3.33457	SlogP: 2.29368	Reactive groups: 0

Topological Properties
Globularity: 2.47911e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 2.50535
Sterimol/B4: 6.67101	Sterimol/L: 10.5516

Surface and Volume Properties
Accessible surface: 355.676	Positive charged surface: 182.615	Negative charged surface: 161.99	Volume: 168
Hydrophobic surface: 232.557	Hydrophilic surface: 123.119

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.