MMsINC Database Search


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MMsINC code: MMs03265649

Type: Neutral
Formula: C₇H₁₂N₂

SMILES:

[nH]1cnc(CCC)c1C

InChI:

InChI=1/C7H12N2/c1-3-4-7-6(2)8-5-9-7/h5H,3-4H2,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.29056 kcal/mol

Physical Properties
Molecular Weight: 124.187 g/mol	logS: -1.33287	SlogP: 1.67059	Reactive groups: 0

Topological Properties
Globularity: 0.099791	Sterimol/B1: 2.53619	Sterimol/B2: 3.04746	Sterimol/B3: 3.8548
Sterimol/B4: 3.87626	Sterimol/L: 10.0952

Surface and Volume Properties
Accessible surface: 329.462	Positive charged surface: 256.709	Negative charged surface: 72.7532	Volume: 140.125
Hydrophobic surface: 259.712	Hydrophilic surface: 69.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.