MMsINC Database Search


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MMsINC code: MMs00716859

Type: Neutral
Formula: C₉H₁₁N₂+

SMILES:

[n+]1(ccccc1CCC#N)C

InChI:

InChI=1/C9H11N2/c1-11-8-3-2-5-9(11)6-4-7-10/h2-3,5,8H,4,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1124 kcal/mol

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -0.4436	SlogP: 1.32645	Reactive groups: 0

Topological Properties
Globularity: 0.0939081	Sterimol/B1: 2.18969	Sterimol/B2: 2.69851	Sterimol/B3: 3.00397
Sterimol/B4: 6.07798	Sterimol/L: 11.9704

Surface and Volume Properties
Accessible surface: 351.306	Positive charged surface: 246.309	Negative charged surface: 104.997	Volume: 161.5
Hydrophobic surface: 229.709	Hydrophilic surface: 121.597

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.