MMsINC Database Search


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MMsINC code: MMs02214226

Type: Neutral
Formula: C₁₁H₉N₂+

SMILES:

[n+]1(cc2c(cccc2)cc1)CC#N

InChI:

InChI=1/C11H9N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-5,7,9H,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3087 kcal/mol

Physical Properties
Molecular Weight: 169.207 g/mol	logS: -2.25161	SlogP: 1.91728	Reactive groups: 0

Topological Properties
Globularity: 0.050398	Sterimol/B1: 2.58638	Sterimol/B2: 3.77685	Sterimol/B3: 4.1044
Sterimol/B4: 4.26904	Sterimol/L: 11.8322

Surface and Volume Properties
Accessible surface: 376.449	Positive charged surface: 223.649	Negative charged surface: 141.729	Volume: 176
Hydrophobic surface: 261.499	Hydrophilic surface: 114.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.