MMsINC Database Search


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MMsINC code: MMs00598045

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[N+]=1(C=Cn2c(ccc2C)C=1C)C

InChI:

InChI=1/C10H13N2/c1-8-4-5-10-9(2)11(3)6-7-12(8)10/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7155 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -0.65324	SlogP: 1.68962	Reactive groups: 0

Topological Properties
Globularity: 0.0302064	Sterimol/B1: 2.51139	Sterimol/B2: 2.51229	Sterimol/B3: 3.56734
Sterimol/B4: 5.09258	Sterimol/L: 10.9133

Surface and Volume Properties
Accessible surface: 366.89	Positive charged surface: 256.487	Negative charged surface: 110.404	Volume: 174.875
Hydrophobic surface: 346.942	Hydrophilic surface: 19.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.