MMsINC Database Search


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MMsINC code: MMs03263192

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[N+]1(=CCCC1c1cccnc1)C

InChI:

InChI=1/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5899 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -0.32977	SlogP: 1.7251	Reactive groups: 0

Topological Properties
Globularity: 0.18338	Sterimol/B1: 2.1851	Sterimol/B2: 2.66194	Sterimol/B3: 3.92918
Sterimol/B4: 6.11828	Sterimol/L: 10.6534

Surface and Volume Properties
Accessible surface: 363.124	Positive charged surface: 295.343	Negative charged surface: 67.7803	Volume: 174.125
Hydrophobic surface: 330.862	Hydrophilic surface: 32.262

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

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.